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  • COMPUTATIONAL APPROACHES FOR THE PREDICTION OF PKA VALUES
    ebook
    COMPUTATIONAL APPROACHES FOR THE PREDICTION OF PKA VALUES
    GEORGE C. SHIELDS / PAUL G. SEYBOLD
    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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