ACD/pKa DB quickly and accurately calculates acid-base ionization constants (pKa values) under 25°C and zero ionic strength in aqueous solutions for almost any drawn organic structure using Hammett equations derived from a library of highly curated compounds. In addition, two reference databases are available that offer quick look-up of published data—one containing more than 31,000 experimental pKa values for approximately 16,000 compounds in aqueous solutions; the other providing experimental data for more than 2000 molecules in non-aqueous solvents.
Prediction accuracy can be further improved for novel or rare chemical classes through algorithm training with in-house experimental data.
ACD/pKa DB is used by pharmaceutical and API companies worldwide, and has been tested on a broad variety of chemical classes.
• Calculation of apparent, approximate, and exact microscopic constants and single pKa
• Ability to train the algorithm with experimental measurements to improve predictions for novel/proprietary compounds
ACD/pKa Batch—predict pKa values for thousands of compounds at one time with minimal operator intervention. Also, predict molecular structure based on pH and/or ionization states of interest.