Molecule ID: mol9
SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChI: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.50 | QSARToolbox | 1 » 0 |
| 2.51 | OCHEM | 1 » 0 |
| 2.51 | Hunt | 1 » 0 |
| 2.51 | Hunt | 1 » 0 |
| 2.52 | IUPAC digitized pKa | 1 » 0 |
| 2.55 | OCHEM | 1 » 0 |
| 2.55 | Settimo | 1 » 0 |
| 2.55 | AttenGpKa training set | 1 » 0 |
| 2.65 | OCHEM | 1 » 0 |
| 2.65 | OCHEM | 1 » 0 |
| 2.65 | OCHEM | 1 » 0 |
| 7.05 | QSARToolbox | 0 » -1 |
| 7.14 | OCHEM | 0 » -1 |
| 7.14 | Settimo | 0 » -1 |
| 7.14 | AttenGpKa training set | 0 » -1 |
| 7.24 | IUPAC digitized pKa | 0 » -1 |
| 7.25 | OCHEM | 0 » -1 |
| 7.25 | OCHEM | 0 » -1 |
| 7.25 | OCHEM | 0 » -1 |
| 7.70 | OCHEM | 0 » -1 |
| 7.70 | Hunt | 0 » -1 |
| 7.70 | Hunt | 0 » -1 |