Molecule ID: mol29978
SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChI: InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.60 | AttenGpKa training set | 0 » -1 |
| 2.70 | AttenGpKa training set | 0 » -1 |
| 2.79 | QSARToolbox | 0 » -1 |
| 3.63 | QSARToolbox | -1 » -2 |