ACD/pKa DB
Key Capabilities
ACD/pKa DB is a software program that uses its own internal databases and algorithms to calculate accurate acid-base ionization constants (pKa values) under 25°C and zero ionic strength in aqueous solutions, for almost any organic structure.
Each calculation is provided with its ±95% confidence limits, and a detailed report of how it has been carried out, including Hammett-type equation(s), substituent constants, and literature references where available.
The software calculates apparent dissociation constants (approximate and exact), microscopic constants, and single pKa values for all possible dissociation centers, and gives access to the largest available database of experimental pKa measurements. For a detailed explanation of these terms and how they are calculated, read the technical information.
Using ACD/pKa DB you can build your own user database of pKa values to enhance structural diversity coverage. Expert users can augment the accuracy of prediction by training the algorithm with experimental measurements using our training tools (read about System Training and Accuracy Extender).
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