Molecule ID: mol464
SMILES: O=C(O)c1cccc(S)c1
InChI: InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.96 | Datawarrior | 0 » -1 |
| 3.96 | OCHEM | 0 » -1 |
| 3.96 | AttenGpKa training set | 0 » -1 |
| 3.96 | QSARToolbox | 0 » -1 |
| 3.96 | QSARToolbox | 0 » -1 |
| 6.15 | IUPAC digitized pKa | -1 » -2 |
| 6.20 | IUPAC digitized pKa | -1 » -2 |
| 6.20 | Hunt | -1 » -2 |
| 6.20 | Hunt | -1 » -2 |
| 6.21 | AttenGpKa training set | -1 » -2 |
| 6.30 | OCHEM | -1 » -2 |
| 6.32 | IUPAC digitized pKa | -1 » -2 |