Molecule ID: mol11023
SMILES: COc1cccc(SCC(=O)O)c1
InChI: InChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.39 | IUPAC digitized pKa | 0 » -1 |
| 3.48 | AttenGpKa training set | 0 » -1 |
| 3.55 | IUPAC digitized pKa | 0 » -1 |
| 3.55 | QSARToolbox | 0 » -1 |
| 3.55 | OCHEM | 0 » -1 |
| 5.56 | QSARToolbox | 0 » -1 |