Molecule ID: mol339
SMILES: COc1ccc(CN2C(=O)[C@H]3C([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1
InChI: InChI=1S/C25H24F3N3O3/c1-34-18-10-6-16(7-11-18)14-31-23(32)20-21(24(31,33)25(26,27)28)19-3-2-12-30(19)22(20)17-8-4-15(13-29)5-9-17/h4-11,19-22,33H,2-3,12,14H2,1H3/t19-,20-,21?,22-,24+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.60 | OCHEM | 1 » 0 |
| 5.60 | Settimo | 1 » 0 |
| 5.60 | AttenGpKa training set | 1 » 0 |