Molecule ID: mol6963
SMILES: COc1ccc(=S)[nH]n1
InChI: InChI=1S/C5H6N2OS/c1-8-4-2-3-5(9)7-6-4/h2-3H,1H3,(H,7,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.36 | IUPAC digitized pKa | 1 » 0 |
| -2.36 | QSARToolbox | 1 » 0 |
| 6.95 | QSARToolbox | 0 » -1 |
| 6.95 | IUPAC digitized pKa | 0 » -1 |
| 6.95 | OCHEM | 0 » -1 |