Solving the Problem of Aqueous pKa Prediction for Tautomerizable Compounds Using Equilibrium Bond Lengths

Abstract

Our new pKa predictor called AIBL outperforms Marvin for the well-known challenge of tautomerizable compounds. The powerful descriptors used here are simply ab initio equilibrium bond lengths. We also correct the literature experimental value for the herbicide Profoxydim, from a previous value 5.91 to a new value of 4.82. This is a fine and rare example of theory correcting experiment.