Download or read book Computational Approaches for the Prediction of pKa Values written by George C. Shields and published by CRC Press. This book was released on 2013-12-07 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt: The pKa of a compound describes its acidity or basicity and, therefore, is one of its most important properties. Its value determines what form of the compound-positive ion, negative ion, or neutral species-will be present under different circumstances. This is crucial to the action and detection of the compound as a drug, pollutant, or other activ