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Published in 2023 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.3c00187
Abstract: In this work, we show that the apparent pKa measured by standard titration experiments is an insufficient measure of acidity or basicity of organic functional groups in multiprotic compounds—a frequent aspect of lead optimization in…
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Keywords:
multiprotic compounds;
acidity;
functional group;
acidity basicity ... See more keywords