Molecule ID: mol4894
SMILES: COc1ncnc2nc[nH]c12
InChI: InChI=1S/C6H6N4O/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 |
|---|---|---|
| 2.17 | IUPAC digitized pKa | 1 » 0 |
| 2.21 | Datawarrior | 1 » 0 |
| 2.21 | OCHEM | 1 » 0 |
| 2.21 | AttenGpKa training set | 1 » 0 |
| 2.21 | QSARToolbox | 1 » 0 |
| 9.16 | OCHEM | 0 » -1 |
| 9.16 | Datawarrior | 0 » -1 |
| 9.16 | AttenGpKa training set | 0 » -1 |
| 9.18 | IUPAC digitized pKa | 0 » -1 |