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Computational Approaches for the Prediction of pKa Values

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Computational Approaches for the Prediction of pKa Values Synopsis

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

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ISBN: 9781466508804
Publication date:
Author: Shields, George C.|Seybold, Paul G.
Publisher: CRC Press
Format: Ebook