Molecule ID: mol30047
SMILES: N#Cc1ccc([C@H]2[C@@H]3C(C(=O)N(Cc4ccc(F)cc4)C3O)[C@@H]3CC(F)(F)CN32)cc1
InChI: InChI=1S/C23H20F3N3O2/c24-16-7-3-14(4-8-16)11-28-21(30)18-17-9-23(25,26)12-29(17)20(19(18)22(28)31)15-5-1-13(10-27)2-6-15/h1-8,17-20,22,31H,9,11-12H2/t17-,18?,19-,20-,22?/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | AttenGpKa training set | 2 » 1 |