Molecule ID: mol4038
SMILES: Sc1ccnnc1
InChI: InChI=1S/C4H4N2S/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.75 | QSARToolbox | 1 » 0 |
| -0.75 | AttenGpKa training set | 1 » 0 |
| 6.54 | AttenGpKa training set | 0 » -1 |
| 6.55 | IUPAC digitized pKa | 0 » -1 |
| 6.55 | OCHEM | 0 » -1 |
| 6.55 | QSARToolbox | 0 » -1 |