Molecule ID: mol279
SMILES: COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCC[C@@H]32)cc1
InChI: InChI=1S/C24H23N3O3/c1-30-18-10-6-16(7-11-18)14-27-23(28)20-19-3-2-12-26(19)22(21(20)24(27)29)17-8-4-15(13-25)5-9-17/h4-11,19-22H,2-3,12,14H2,1H3/t19-,20-,21-,22-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.60 | OCHEM | 1 » 0 |
| 4.60 | Settimo | 1 » 0 |
| 4.60 | AttenGpKa training set | 1 » 0 |