Molecule ID: mol14027
SMILES: CNc1ncnc2nc[nH]c12
InChI: InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.00 | AttenGpKa training set | 2 » 1 |
| 4.18 | QSARToolbox | 1 » 0 |
| 4.18 | AttenGpKa training set | 1 » 0 |
| 4.31 | OCHEM | 1 » 0 |
| 4.31 | Datawarrior | 1 » 0 |
| 9.99 | QSARToolbox | 0 » -1 |
| 9.99 | AttenGpKa training set | 0 » -1 |
| 10.04 | Datawarrior | 0 » -1 |
| 10.04 | OCHEM | 0 » -1 |