Molecule ID: mol10746
SMILES: O=C(O)CSc1ccc(Br)cc1
InChI: InChI=1S/C8H7BrO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.33 | QSARToolbox | 0 » -1 |
| 3.33 | IUPAC digitized pKa | 0 » -1 |
| 3.44 | AttenGpKa training set | 0 » -1 |
| 3.54 | QSARToolbox | 0 » -1 |
| 3.54 | IUPAC digitized pKa | 0 » -1 |