Molecule ID: mol11010
SMILES: Cc1ccc(SCC(=O)O)cc1
InChI: InChI=1S/C9H10O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.45 | IUPAC digitized pKa | 0 » -1 |
| 3.45 | QSARToolbox | 0 » -1 |
| 3.45 | QSARToolbox | 0 » -1 |
| 3.57 | OCHEM | 0 » -1 |
| 3.57 | Datawarrior | 0 » -1 |
| 3.58 | AttenGpKa training set | 0 » -1 |
| 3.69 | IUPAC digitized pKa | 0 » -1 |
| 3.69 | QSARToolbox | 0 » -1 |
| 3.69 | QSARToolbox | 0 » -1 |
| 3.69 | QSARToolbox | 0 » -1 |
| 5.67 | QSARToolbox | 0 » -1 |
| 5.67 | QSARToolbox | 0 » -1 |