Molecule ID: mol294
SMILES: CO[C@@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1
InChI: InChI=1S/C24H22FN3O3/c1-31-18-10-11-27-21(16-6-2-14(12-26)3-7-16)19-20(22(18)27)24(30)28(23(19)29)13-15-4-8-17(25)9-5-15/h2-9,18-22H,10-11,13H2,1H3/t18-,19+,20-,21+,22+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.20 | OCHEM | 1 » 0 |
| 4.20 | Settimo | 1 » 0 |
| 4.20 | AttenGpKa training set | 1 » 0 |