Molecule ID: mol4896
SMILES: Cc1ncnc2nc[nH]c12
InChI: InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.50 | IUPAC digitized pKa | 1 » 0 |
| 2.60 | OCHEM | 1 » 0 |
| 2.60 | QSARToolbox | 1 » 0 |
| 2.60 | Datawarrior | 1 » 0 |
| 2.60 | AttenGpKa training set | 1 » 0 |
| 3.90 | QSARToolbox | 1 » 0 |
| 9.02 | AttenGpKa training set | 0 » -1 |
| 9.02 | QSARToolbox | 0 » -1 |
| 9.05 | IUPAC digitized pKa | 0 » -1 |
| 9.21 | Datawarrior | 0 » -1 |
| 9.21 | OCHEM | 0 » -1 |