Molecule ID: mol789
SMILES: CC(C)(C)c1ccc(SCC(=O)O)cc1
InChI: InChI=1S/C12H16O2S/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.76 | IUPAC digitized pKa | 0 » -1 |
| 3.76 | Hunt | 0 » -1 |
| 3.76 | AttenGpKa training set | 0 » -1 |
| 3.76 | Datawarrior | 0 » -1 |
| 3.76 | OCHEM | 0 » -1 |
| 5.70 | QSARToolbox | 0 » -1 |
| 5.70 | QSARToolbox | 0 » -1 |