Molecule ID: mol10116
SMILES: O=C(O)c1ccc(S)cc1
InChI: InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.10 | AttenGpKa training set | -1 » -2 |
| 5.80 | IUPAC digitized pKa | -1 » -2 |
| 5.80 | OCHEM | -1 » -2 |
| 5.86 | IUPAC digitized pKa | -1 » -2 |
| 5.90 | IUPAC digitized pKa | -1 » -2 |
| 5.90 | AttenGpKa training set | -1 » -2 |
| 5.95 | Baltruschat ChEMBL | -1 » -2 |
| 7.00 | QSARToolbox | -1 » -2 |
| 7.00 | QSARToolbox | -1 » -2 |