Molecule ID: mol9195
SMILES: O=C(O)CC(S)C(=O)O
InChI: InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.53 | IUPAC digitized pKa | 0 » -1 |
| 3.14 | QSARToolbox | 0 » -1 |
| 3.15 | IUPAC digitized pKa | 0 » -1 |
| 3.17 | IUPAC digitized pKa | 0 » -1 |
| 3.27 | AttenGpKa training set | 0 » -1 |
| 3.30 | QSARToolbox | 0 » -1 |
| 3.30 | QSARToolbox | 0 » -1 |
| 3.30 | QSARToolbox | 0 » -1 |
| 4.44 | IUPAC digitized pKa | -1 » -2 |
| 4.62 | AttenGpKa training set | -1 » -2 |
| 4.67 | IUPAC digitized pKa | -1 » -2 |
| 4.68 | IUPAC digitized pKa | -1 » -2 |
| 4.94 | QSARToolbox | -1 » -2 |
| 4.94 | QSARToolbox | -1 » -2 |
| 4.94 | QSARToolbox | -1 » -2 |
| 9.73 | IUPAC digitized pKa | -2 » -3 |
| 10.09 | QSARToolbox | -2 » -3 |
| 10.32 | QSARToolbox | -2 » -3 |
| 10.50 | IUPAC digitized pKa | -2 » -3 |
| 10.64 | QSARToolbox | -2 » -3 |
| 10.64 | QSARToolbox | -2 » -3 |
| 10.65 | AttenGpKa training set | -2 » -3 |