Molecule ID: mol7085
SMILES: Nc1nccc(S)n1
InChI: InChI=1S/C4H5N3S/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.83 | QSARToolbox | 1 » 0 |
| 2.83 | IUPAC digitized pKa | 1 » 0 |
| 2.86 | AttenGpKa training set | 1 » 0 |
| 8.03 | AttenGpKa training set | 0 » -1 |
| 8.05 | IUPAC digitized pKa | 0 » -1 |
| 8.05 | OCHEM | 0 » -1 |