Molecule ID: mol309
SMILES: N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
InChI: InChI=1S/C23H18F3N3O2/c24-14-5-3-12(4-6-14)11-29-22(30)19-18-2-1-7-28(18)21(20(19)23(29)31)13-8-16(25)15(10-27)17(26)9-13/h3-6,8-9,18-21H,1-2,7,11H2/t18-,19-,20-,21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.58 | AttenGpKa training set | 1 » 0 |
| 3.60 | OCHEM | 1 » 0 |
| 3.60 | Settimo | 1 » 0 |