Molecule ID: mol4202
SMILES: Sc1ccncn1
InChI: InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.63 | QSARToolbox | 2 » 1 |
| -0.75 | QSARToolbox | 1 » 0 |
| 0.68 | AttenGpKa training set | 1 » 0 |
| 0.68 | QSARToolbox | 1 » 0 |
| 6.70 | OCHEM | 0 » -1 |
| 6.70 | Datawarrior | 0 » -1 |
| 6.87 | QSARToolbox | 0 » -1 |
| 6.90 | AttenGpKa training set | 0 » -1 |
| 6.94 | IUPAC digitized pKa | 0 » -1 |
| 6.94 | OCHEM | 0 » -1 |
| 6.94 | QSARToolbox | 0 » -1 |