Molecule ID: mol281
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-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.80 | OCHEM | 1 » 0 |
| 3.80 | Settimo | 1 » 0 |
| 3.80 | AttenGpKa training set | 1 » 0 |