Molecule ID: mol4904
SMILES: CSc1ncc2[nH]cnc2n1
InChI: InChI=1S/C6H6N4S/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.89 | IUPAC digitized pKa | 1 » 0 |
| 1.91 | QSARToolbox | 1 » 0 |
| 1.91 | Datawarrior | 1 » 0 |
| 1.91 | OCHEM | 1 » 0 |
| 1.91 | AttenGpKa training set | 1 » 0 |
| 8.91 | OCHEM | 0 » -1 |
| 8.91 | Datawarrior | 0 » -1 |
| 8.91 | AttenGpKa training set | 0 » -1 |
| 8.93 | IUPAC digitized pKa | 0 » -1 |