Molecule ID: mol308
SMILES: N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F
InChI: InChI=1S/C23H18F3N3O2/c24-14-6-3-12(4-7-14)11-29-22(30)17-16-2-1-9-28(16)21(18(17)23(29)31)15-8-5-13(10-27)19(25)20(15)26/h3-8,16-18,21H,1-2,9,11H2/t16-,17-,18-,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 |