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Prediction of pK Values of Aliphatic and Alicyclic
Extension to Fusedring Systems
25 other sections not shown
absorption acid aliphatic alkane amine analogs aqueous compartment aqueous solubility aromatic binding biological activity bond calculated carbon atoms Chem chemical CLOGP compounds congeners correlation data set derived Drug Design drug molecule electronic enzyme equation equilibrium estimates example fit to Eq fragment constant free energy function Hammett Hammett equation Hansch hydrophobic inﬂuence interactions ionization linear free energy lipophilicity liquid log 1/C LOG MOLAR log P values log PC logarithm melting point membrane method molecular connectivity neutral form nonlinear regression Observed log octanol parameters partition coefficient Pharm phenols physical properties physicochemical pK predicted pK values polar potency prodrugs proton proximity effect pyridines QSAR quantitative structure receptor reﬂect regression analysis Rekker ring S. H. Yalkowsky solubility solute solvent species steric subgraphs substituent sulfonamides surface area Table Taft equation thermodynamic thermodynamic activity transport volume