This program provides an indispensable resource for predicting acidic and basic pKa values before synthesis, such as in diversity calculations for combinatorial chemistry, in QSAR, in evaluating the synthesis possibilities, or in characterizing substance libraries. It is also helpful in situations when compounds are poorly soluble or may decompose in a water solution, as well as in the case of pKa values which are too high or too low. CompuDrug’s pKalc calculates the accurate acidic and basic pKa values (negative logarithms of acid-base ionization constants) for organic compounds, in most cases, within an error of 0.25 pKa units. The calculation can be performed for any organic compound, including aromatics, mono and polyheteroaromatics, and small peptides. The applied logarithm, adapted after Hammett and Taft takes into account all necessary electronic, steric and other effects and relies on an extended database of almost a thousand equations

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  1. Meloun, Milan; Bordovská, Sylva; Kupka, Karel: Outliers detection in the statistical accuracy test of a $\mathrm pK_\mathrm a$ prediction (2010)