Molecule ID: mol9351
SMILES: S=c1nc2nc[nH]cc-2[nH]1
InChI: InChI=1S/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.50 | AttenGpKa training set | 1 » 0 |
| 6.64 | QSARToolbox | 0 » -1 |
| 6.64 | OCHEM | 0 » -1 |
| 6.64 | IUPAC digitized pKa | 0 » -1 |
| 6.64 | Datawarrior | 0 » -1 |
| 6.64 | AttenGpKa training set | 0 » -1 |
| 11.16 | IUPAC digitized pKa | -1 » -2 |
| 11.16 | Datawarrior | -1 » -2 |
| 11.16 | AttenGpKa training set | -1 » -2 |