Molecule ID: mol4900
SMILES: CNc1nc2ncncc2[nH]1
InChI: InChI=1S/C6H7N5/c1-7-6-10-4-2-8-3-9-5(4)11-6/h2-3H,1H3,(H2,7,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.75 | IUPAC digitized pKa | 1 » 0 |
| 4.78 | Datawarrior | 1 » 0 |
| 4.78 | AttenGpKa training set | 1 » 0 |
| 4.78 | OCHEM | 1 » 0 |
| 4.78 | QSARToolbox | 1 » 0 |
| 9.56 | Datawarrior | 0 » -1 |
| 9.56 | AttenGpKa training set | 0 » -1 |
| 9.56 | OCHEM | 0 » -1 |
| 9.59 | IUPAC digitized pKa | 0 » -1 |