Molecule ID: mol30020

SMILES: N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1

InChI: InChI=1S/C23H19F2N3O2/c24-16-7-3-14(4-8-16)12-28-22(29)18-19(23(28)30)21-17(25)9-10-27(21)20(18)15-5-1-13(11-26)2-6-15/h1-8,17-21H,9-10,12H2/t17-,18+,19-,20+,21+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization