Molecule ID: mol10115
SMILES: O=C(O)c1ccccc1S
InChI: InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.45 | AttenGpKa training set | 0 » -1 |
| 3.51 | QSARToolbox | 0 » -1 |
| 3.54 | IUPAC digitized pKa | 0 » -1 |
| 7.60 | OCHEM | -1 » -2 |
| 7.60 | QSARToolbox | -1 » -2 |
| 7.60 | Datawarrior | -1 » -2 |
| 7.79 | IUPAC digitized pKa | -1 » -2 |
| 8.20 | IUPAC digitized pKa | -1 » -2 |
| 8.46 | AttenGpKa training set | -1 » -2 |
| 8.60 | IUPAC digitized pKa | -1 » -2 |
| 8.60 | OCHEM | -1 » -2 |
| 8.88 | IUPAC digitized pKa | -1 » -2 |