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p K a Calculation - chemaxon.comIf 2pH - (pK a,1 + pK a,2) > 0 than deprotonation of amide/imide is favored and the molecule is said to have an acidic character. If 2pH - (p K a,1 + p K a,2 ) < 0 than protonation of amide/imide is favored and it is considered to have a basic character.Mon, 28 Oct 2019 17:20:00 GMT
Calculators and Predictors - ChemAxonHighly-accurate calculation of pK a values along with pH-% of distribution plots of relevant microspecies in water - pK a documentation; Calculation of the major microspecies form at a given pH value - Major microspecies documentation; Isoelectric point calculationWed, 30 Oct 2019 12:53:00 GMT
pK a validation results - ChemAxon - DOCSA study comparing various pK a calculation results versus the measured pK a values of compounds was published by John Manchester et al. Read the article here. log P validation results Fig. 3 Predicted vs. experimental results of the log P calculationWed, 11 Sep 2019 08:00:00 GMT
Calculator - dl.chemaxon.comChemAxon's Calculator (cxcalc) is a command line program in Marvin Beans and JChem that performs chemical calculations using calculator plugins. There are a lot of calculations provided by ChemAxon (e.g. charge, p K a , log P , log D ), and others can be added by writing custom plugins as described in the Plugin Developer's Guide .Sat, 26 Oct 2019 16:47:00 GMT
Chemical Calculations with Calculator Plugins ... - ChemAxonChemAxon's Calculator (cxcalc) is a command line program in Marvin Beans and JChem that performs chemical calculations using calculator plugins. There are a lot of calculations provided by ChemAxon (e.g. charge, p K a, log P, log D), and others can be added by writing custom plugins as described in the Plugin Developer's Guide.Sun, 20 Oct 2019 23:35:00 GMT
A method for calculating the pKa values of ... - ChemAxonp K a c a l c u l a t i o n! Effect of resonance on pK a Effect of tautomerization on pK a Effect of resonance and tautomerization on pK a calculation Types of the acidic and the basic groups in our pK a model Acidic groups: 1. X-AH, where X is any atom without lone pair electron which does not take part in delocalization with the surrounding atoms. e.g. ethanol 2.Fri, 13 Sep 2019 18:28:00 GMT
Calculator Plugins - ChemAxonCalculator Plugins currently cover a wide range of life-science-related properties. Short usage guide They are available directly from Marvin, Instant JChem and Reactor applications, and also from command line, API, or via ChemAxon's Chemical Terms language. The calculations can be performed in single or batch mode.Thu, 19 Sep 2019 13:06:00 GMT
logP and logD Calculation - dl.chemaxon.com6. logP calculation methods log P calculations are based on a pool of fragments predefined in the calculator. This set is based on the data set in references 1 .Fri, 01 Nov 2019 20:07:00 GMT
pKa calculation - docs.chemaxon.comThe ionisation constant K a is= obtained from the activity ratio of conjugated base and conjugated acid mu= ltiplied with proton activity: When the= pH of the solution is equal with p K a, the concentratio= ns of the dissociated and undissociated species are equal. Definition= of the acidic/basic prefix of p K aThu, 17 Oct 2019 00:08:00 GMT
pp K a is obtained from the ionization constant of a molecule using the following definition. When the pH of the solution is equal with p K a, the concentrations of dissociated and undissociated species are equal. 4.Mon, 28 Oct 2019 18:53:00 GMT
Calculator Plugins - ChemAxonEach ionization equilibrium between the protonated or deprotonated forms of the molecule can be described with a constant value called pK a. The p K a plugin calculates the p K a values of all proton gaining or loosing atoms on the basis of the partial charge distribution.Fri, 18 Oct 2019 15:16:00 GMT
pKa - jchem-for-office-docs.chemaxon.comEach ionization equilibrium between the protonated or deprotonated forms of the molecule can be described with a constant value called p Ka. The p Ka function calculates the p Ka values of all proton gaining or loosing atoms on the basis of the partial charge distribution.Thu, 10 Oct 2019 03:08:00 GMT
MarvinSketch HelpEach ionization equilibrium between the protonated or deprotonated forms of the molecule can be described with a constant value called pK a. The p K a plugin calculates the p K a values of all proton gaining or loosing atoms on the basis of the partial charge distribution.Tue, 17 Sep 2019 17:26:00 GMT
cxcalc command line tool - Documentation - docs.chemaxon.comIntroduction . cxcalc is the command line version of ChemAxon's Calculator Plugins.. General Usage Invoking cxcalc cxcalc performs plugin calculations in a uniform way: it processes general input, output parameters and SDF file tag names and also plugin specific parameters that are different for each plugin.Sat, 19 Oct 2019 11:11:00 GMT
Protonation - dl.chemaxon.comThe pK a plugin calculates the pK a values of all proton gaining or losing atoms on the basis of the partial charge distribution. Learn more about how the plugin calculates pK a. We introduced the trainable pK a calculation from version 5.2! You can define a file with experimental data, and use its values for the correction of calculations.Tue, 29 Oct 2019 13:37:00 GMT
CalculatorChemAxon's Calculator (cxcalc) is a command line program in Marvin Beans and JChem that performs chemical calculations using calculator plugins. There are a lot of calculations provided by ChemAxon (e.g. charge, p K a , log P , log D ), and others can be added by writing custom plugins as described in the Plugin Developer's Guide .Tue, 08 Oct 2019 05:19:00 GMT
pKa Plugin - docs.chemaxon.com The p K a   Plugin calculates the p K a  values of the molecule based on its partial charge distribution. Calculation results are shown in a result window with the p K a values displayed next to the corresponding functional group in a red & blue representation.Fri, 18 Oct 2019 05:00:00 GMT
pKaPlugin (JChem Base API documentation (c ... - ChemAxonSets whether to perform calculation if the maximum number of ionizable atoms is exceeded. If set to true, pK a values are calculated with a different, more time-consuming method in this case. Note, that microspecies are not determined in this case. Default: false.Tue, 22 Oct 2019 17:41:00 GMT
pka calculator | How to Calculate pKa Values | SciencingpKa calculation - ChemAxon chemaxon.com. ... Changing of the default settings of macro pK a calculation can be done in the Tools Options pK a menu of MarvinSketch. Calculated and observed acidity constants are summarized in Table 3. Measured p K a s taken from Ref.3. DA: 8 PA: 26 MOZ Rank: 20.Thu, 10 Oct 2019 12:34:00 GMT
MarvinSketch HelpChemAxon provides various tools for calculating charge, pK a, logP, etc. The available calculator plugins are located in the Tools menu. The corresponding calculation parameters can be accessed and set in the Options submenu. Elemental Analysis Plugin.Fri, 27 Sep 2019 11:16:00 GMT
ChemAxon - WikipediaChemAxon (/ ˌ k ɛ m ˈ æ k s ɒ n /) is a cheminformatics and bioinformatics software development company specializing in cloud based, end user solutions [buzzword], back end platforms and consultancy services for chemical and biological research. Headquartered in Budapest, Hungary with 121 employees (as of November 2018). The company also operates business and consultancy offices globally ...Thu, 17 Oct 2019 09:33:00 GMT
High-throughput in-silico prediction of ionization ...ChemAxon's Marvin pK a plug-in uses only three atomic descriptors (partial charge, atomic polarizability, and structure-specific increments) with nonlinear relationships to predict the pK a microconstants, which are subsequently used to obtain the macroconstants (Szegezdi and Csizmadia, 2007, Szegezdi and Czismadia, 2004).Fri, 18 Oct 2019 00:21:00 GMT
Calculating Physiochemical PropertiesCalculating Physiochemical Properties. There are a number of online websites that provide property calculations, however be careful not to post proprietary information. pKa - Difficult to calculate accurately, there are a few sites that give experimentally determined data.Fri, 01 Nov 2019 17:22:00 GMT
Chemicalize - Instant Cheminformatics SolutionsInstant Cheminformatics Solutions. Chemicalize is a powerful online platform for chemical calculations, search, and text processing.Sun, 27 Oct 2019 02:48:00 GMT
Polarizability - jchem-for-office-docs.chemaxon.comThe induced partial charge (induced dipole) has a tendency to diminish the external electric field and this is termed polarizability. The more stable each ionized site is the more its vicinity is polarizable. This is why atomic polarizability is an important factor in the determination of pKa and why it is considered in our p K a calculation ...Thu, 03 Oct 2019 07:20:00 GMT
Calculator Plugins : pKa PluginThe pK a Plugin calculates the pK a values of the molecule based on its partial charge distribution. Calculation results are shown in a result window with the p K a values displayed next to the corresponding functional group in a red & blue representation.Thu, 17 Oct 2019 23:24:00 GMT
Calculator Plugins - WebAssignCalculator Plugins Introduction. Calculator Plugins are modules of ChemAxon's Marvin and JChem cheminformatics platforms which calculate physico-chemical properties from chemical structures. Calculator Plugins currently cover a range of life science related properties and the development of new plugins is ongoing.Sun, 27 Oct 2019 08:46:00 GMT
Evaluation of pK(a) Estimation Methods on 211 Drug like ...Evaluation of pK(a) Estimation Methods on 211 Drug like Compounds Article in Journal of Chemical Information and Modeling 50(4):565-71 · March 2010 with 48 Reads How we measure 'reads'Thu, 10 Oct 2019 18:10:00 GMT
pKaPlugin (Marvin API documentation (c) 1998-2015 ChemAxon ...Sets whether to perform calculation if the maximum number of ionizable atoms is exceeded. If set to true, pK a values are calculated with a different, more time-consuming method in this case. Note, that microspecies are not determined in this case. Default: false.Wed, 16 Oct 2019 22:35:00 GMT
organic chemistry - Calculate pKa for lipids - Chemistry ...I would like to calculate $\mathrm{p}K_\mathrm{a}$ of lipid molecules using some software tools. I have tried ChemAxon and compared with ChemDraw professional 16.0 version they are mostly similar. I have tried ChemAxon and compared with ChemDraw professional 16.0 version they are mostly similar.Mon, 28 Oct 2019 10:32:00 GMT
pK(a) Prediction from "Quantum Chemical Topology" DescriptorspK(a) Prediction from "Quantum Chemical Topology" Descriptors Article in Journal of Chemical Information and Modeling 49(8):1914-24 · August 2009 with 138 Reads How we measure 'reads'Thu, 31 Oct 2019 13:49:00 GMT
Novel Methods for the Prediction of logP, pKa, and logD ...Novel Methods for the Prediction of logP, pKa, and logD Article in Journal of Chemical Information and Computer Sciences 42(4):796-805 · July 2002 with 103 Reads How we measure 'reads'Thu, 31 Oct 2019 10:50:00 GMT
Step-by-step instructions for plugin teachingInstructions for plugin teaching General remarks about the pK a teaching If you are not satisfied with the performance of the default pK a calculator then you can take the advantage of the supervised pK a learning method that is built into the pK a calculator.. What do you need to do in order to improve the accuracy of the pK a calculation? First, you need to see clearly which ionization ...Mon, 21 Oct 2019 15:55:00 GMT
(PDF) Comparison of predicted pKa values for some amino ...Comparison of predicted pKa values for some amino-acids, dipeptides and tripeptides, using COSMO-RS, ChemAxon and ACD/Labs methods ... a programbased on the calculation of partial charge of atoms ...Mon, 21 Oct 2019 15:55:00 GMT
pKalc | www.compudrug.comIt is also helpful in situations when compounds are poorly soluble or may decompose in a water solution, as well as in the case of pK a values which are too high or too low. Brief Description CompuDrug's pKalc calculates the accurate acidic and basic p K a values (negative logarithms of acid-base ionization constants) for organic compounds, in ...Thu, 24 Oct 2019 18:51:00 GMT
Calculator Plugins - butane.chem.uiuc.eduCalculator Plugins Introduction. Calculator Plugins are modules of ChemAxon's Marvin and JChem cheminformatics platforms which calculate physico-chemical properties from chemical structures. Calculator Plugins currently cover a range of life science related properties and the development of new plugins is ongoing.Fri, 27 Sep 2019 16:38:00 GMT
Calculator Plugins - NetChemCalculator plugins have a common base class: chemaxon.marvin.plugin.CalculatorPlugin. This base class implements the license handling, provides some helper functions for number formatting and declares the abstract methods to be implemented by the specific plugin classes for input molecule and calculation parameter setting, performing the ...Thu, 31 Oct 2019 13:27:00 GMT
pka/RDKit_UGM_2019 at master · czodrowskilab/pka · GitHubThe pK a calculator plugin of Marvin [1] was used for pK a prediction and for the determination of the titratable groups. Every SDF entry has four properties: ID - A unique identifier over this dataset; pKa - The pK a value retrieved from DataWarrior and ChEMBL25 (may be averaged) pKa_CX - The pK a value predicted by Marvin [1]Tue, 24 Sep 2019 23:58:00 GMT
Chemical Terms EvaluatorIntroduction. The Chemical Terms Evaluator is designed to evaluate mathematical expressions on molecules. These expressions usually have a chemical meaning formulated in ChemAxon's Chemical Terms Language using built-in chemical and general purpose functions.It is also possible to extend this built-in set of calculations by a user-defined configuration.Mon, 28 Oct 2019 13:24:00 GMT
Calculator - NetChemCalculator is a command line program in Marvin Beans and JChem that performs chemical calculations using calculator plugins. There are some built-in calculations such as charge, pK a, logP and logD computations that can be evaluated in demo mode or purchased from ChemAxon.Sat, 12 Oct 2019 09:04:00 GMT
Does anyone have information on pKa of some carboxylic acids?Does anyone have information on pKa of some carboxylic acids? ... pK a of 1-Adamantane Carboxylic Acid in ... You can calculate the pKa values using ChemAxon Package or estimating the value by the ...Wed, 16 Oct 2019 02:11:00 GMT
Passive Permeability of Planar Lipid Bilayers to Organic ...The membrane permeability P of organic ions was reported to be governed by the structure of the permeating molecule. Thus far, it is unclear whether the ion structure alters membrane partition or translocation proper across the membrane. Here, we obtained P values for 24 anionic compounds (18 concrete values, 6 upper limits) measuring the current that they carry through folded planar lipid ...Wed, 04 Sep 2019 05:45:00 GMT
MarvinSketch - University of Wisconsin–Eau ClaireAmong the applet's many features are some powerful tools for looking up the IUPAC name, displaying a 3D-model labeled with the dipole moment vector, predicting both the 1 H and 13 C NMR spectra for the structures you have drawn, searching for their entries in online databases such as PubMed and ChemSpider, and calculating pK a values, just to ...Fri, 01 Nov 2019 19:53:00 GMT
Acid dissociation constant - WikipediaThe acid dissociation constant for an acid is a direct consequence of the underlying thermodynamics of the dissociation reaction; the pK a value is directly proportional to the standard Gibbs free energy change for the reaction. The value of the pK a changes with temperature and can be understood qualitatively based on Le Châtelier's principle: when the reaction is endothermic, K a increases ...Tue, 15 Oct 2019 11:09:00 GMT
How to Calculate pKa Values | SciencingHow to Calculate pKa Values ... In practice, finding the logarithms can be complicated, so most scientists use logarithm tables or a scientific calculator. To find a base 10 logarithm on a scientific calculator, you enter the value of the logarithm and tap the "log 10" key.Fri, 01 Nov 2019 10:42:00 GMT
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