Molecule ID: mol30014

SMILES: CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21

InChI: InChI=1S/C25H26FN3O/c1-2-20-22-21-4-3-13-28(21)24(18-9-5-16(14-27)6-10-18)23(22)25(30)29(20)15-17-7-11-19(26)12-8-17/h5-12,20-24H,2-4,13,15H2,1H3/t20-,21+,22+,23+,24+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization