Molecule ID: mol4037
SMILES: Sc1cccnn1
InChI: InChI=1S/C4H4N2S/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.68 | QSARToolbox | 1 » 0 |
| -2.68 | AttenGpKa training set | 1 » 0 |
| 8.30 | OCHEM | 0 » -1 |
| 8.30 | AttenGpKa training set | 0 » -1 |
| 8.32 | QSARToolbox | 0 » -1 |
| 8.32 | IUPAC digitized pKa | 0 » -1 |