dihexa predicted pka (PNB-0408) pKa prediction in non‐aqueous solvents
pKa prediction in nonaqueous solvents Zheng 2025 Journal of Computational Chemistry Wiley Online Library Calculating pKa with Density Functional Theory pKa Values Span 60 Orders Of Magnitude (!) Putting Them In Perspective What pka would you guys estimate and why? I don't know if I should be using the pka of 11 or 36 for molecules with NH2. I thinkI was made aware of Open source QSAR models for pKa prediction using multiple machine learning approaches Journal of Cheminformatics Springer Nature Link
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