Molecule ID: mol10781
SMILES: Nc1ccc(SCC(=O)O)cc1
InChI: InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.10 | QSARToolbox | 1 » 0 |
| 3.10 | IUPAC digitized pKa | 1 » 0 |
| 3.10 | AttenGpKa training set | 1 » 0 |
| 4.59 | IUPAC digitized pKa | 0 » -1 |
| 4.59 | AttenGpKa training set | 0 » -1 |