Molecule ID: mol282

SMILES: N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1

InChI: InChI=1S/C23H20FN3O3/c24-16-7-3-14(4-8-16)11-27-22(29)19-18-9-17(28)12-26(18)21(20(19)23(27)30)15-5-1-13(10-25)2-6-15/h1-8,17-21,28H,9,11-12H2/t17-,18+,19+,20+,21+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.60 AttenGpKa training set 1 » 0
3.70 OCHEM 1 » 0
3.70 Settimo 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization