Molecule ID: mol16295
SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChI: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.40 | Baltruschat ChEMBL | 1 » 0 |
| 2.40 | AttenGpKa training set | 1 » 0 |
| 2.60 | OCHEM | 1 » 0 |
| 2.60 | Baltruschat ChEMBL | 1 » 0 |
| 2.64 | OCHEM | 1 » 0 |
| 2.64 | QSARToolbox | 1 » 0 |
| 7.39 | QSARToolbox | 0 » -1 |
| 7.39 | OCHEM | 0 » -1 |
| 9.60 | AttenGpKa training set | -2 » -3 |
| 9.61 | QSARToolbox | -2 » -3 |
| 9.61 | OCHEM | -2 » -3 |
| 9.61 | Baltruschat ChEMBL | -2 » -3 |