Molecule ID: mol7086
SMILES: Nc1cc(S)ncn1
InChI: InChI=1S/C4H5N3S/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.24 | IUPAC digitized pKa | 1 » 0 |
| -0.24 | AttenGpKa training set | 1 » 0 |
| -0.24 | QSARToolbox | 1 » 0 |
| 9.25 | IUPAC digitized pKa | 0 » -1 |
| 9.25 | QSARToolbox | 0 » -1 |
| 9.25 | AttenGpKa training set | 0 » -1 |