dihexa predicted pka (PNB-0408) Calculating pKa with Density Functional
Calculating pKa with Density Functional Theory pKa prediction in nonaqueous solvents Zheng 2025 Journal of Computational Chemistry Wiley Online Library Phenol Substituents and Their Observed and Predicted pKa Values Download Scientific Diagram 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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