Molecule ID: mol310
SMILES: N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
InChI: InChI=1S/C23H18F3N3O2/c24-14-5-3-12(4-6-14)11-29-22(30)19-17-2-1-7-28(17)21(20(19)23(29)31)18-15(25)8-13(10-27)9-16(18)26/h3-6,8-9,17,19-21H,1-2,7,11H2/t17-,19-,20-,21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.36 | AttenGpKa training set | 1 » 0 |
| 4.40 | OCHEM | 1 » 0 |
| 4.40 | Settimo | 1 » 0 |