The ionization of an acid in water measures the relative strength of the acid. The pKa values of an amino acid side chain in solution is typically inferred from the pKa values of model compounds (compounds that are similar to the side chains of amino acids). Background The logarithmic acid dissociation constant pKa reflects the ionization of a chemical, which affects lipophilicity, solubility, protein binding, and ability to pass through the plasma membrane. By convention the p in pKa was introduced to denote the negative logarithm (base 10). Use the formula of Activation Energy to know a reaction’s activation energy in J/mol instead of Btu/lb mol. Experimentally determined pKa values can be used to train the algorithms using the machine learning capabilities of the software. Caffeine is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. Figure 3 pH-metric method for measuring log P values. The macro acidic dissociation constant is obtained from the global mass and charge conservation law. Microspecies and their charge are summarized in Table 1. Web-based application for prediction of molecular properties (PhysChem, ADME, and toxicity) and data analysis. Full physicochemical, ADME and toxicity calculator modules are available (with training capabilities) including the PhysChem Profiler bundle. If 2pH - (p K a,1 + p K* a,2) < 0, protonation of amide/imide is favoured, and it is considered to have a basic character. The AH3 molecule has three macro acidic constants since it is a triprotic acid. NOTE: any requested information is for usage statistics only. The first three calculated and measured acidity constants, Prediction of dissociation constant using microconstants, J. Szegezdi and F. Csizmadia, 27th ACS National Meeting, Anaheim, California, March 28-April 1, 2004, A method for calculating the pKa values of small and large molecules, J. Szegezdi and F. Csizmadia, American Chemical Society Spring meeting, March 25-29th, 2007, Clark, F. H.; Cahoon, N. M., J. Pharm. 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