Molecule ID: mol2318
SMILES: COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChI: InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.52 | OCHEM | 0 » -1 |
| 2.77 | OCHEM | 0 » -1 |
| 2.77 | OCHEM | 0 » -1 |
| 2.77 | Hunt | 0 » -1 |
| 2.77 | OCHEM | 0 » -1 |
| 3.00 | AttenGpKa training set | 0 » -1 |