Molecule ID: mol4905
SMILES: CSc1ncnc2nc[nH]c12
InChI: InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.00 | IUPAC digitized pKa | 2 » 1 |
| 0.00 | AttenGpKa training set | 2 » 1 |
| 8.74 | QSARToolbox | 0 » -1 |
| 8.74 | OCHEM | 0 » -1 |
| 8.74 | Datawarrior | 0 » -1 |
| 8.74 | AttenGpKa training set | 0 » -1 |
| 8.76 | IUPAC digitized pKa | 0 » -1 |