A method for calculating the pKa values of small and large molecules

poster · 14 years ago
by József Szegezdi, Ferenc Csizmadia (ChemAxon)
Calculator Plugins (logP logD pKa etc...)

A method was developed for predicting of the aqueous ionization constants (pK ) of organic molecules. The method is a based on empirically calculated physico-chemical parameters that are obtained from ionization site-specific regression equations.