Molecule ID: mol280
SMILES: N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C(=O)CCN32)cc1
InChI: InChI=1S/C23H18FN3O3/c24-16-7-3-14(4-8-16)12-27-22(29)18-19(23(27)30)21-17(28)9-10-26(21)20(18)15-5-1-13(11-25)2-6-15/h1-8,18-21H,9-10,12H2/t18-,19+,20-,21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.00 | OCHEM | 1 » 0 |
| 3.00 | Settimo | 1 » 0 |
| 3.00 | AttenGpKa training set | 1 » 0 |