Molecule ID: mol285
SMILES: N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
InChI: InChI=1S/C23H19F2N3O2/c24-16-7-3-13(4-8-16)12-28-22(29)19-18-2-1-9-27(18)21(20(19)23(28)30)14-5-6-15(11-26)17(25)10-14/h3-8,10,18-21H,1-2,9,12H2/t18-,19-,20-,21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.10 | OCHEM | 1 » 0 |
| 4.10 | Settimo | 1 » 0 |
| 4.12 | AttenGpKa training set | 1 » 0 |