Molecule ID: mol4955
SMILES: CNc1ncnc2[nH]ncc12
InChI: InChI=1S/C6H7N5/c1-7-5-4-2-10-11-6(4)9-3-8-5/h2-3H,1H3,(H2,7,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.49 | IUPAC digitized pKa | 1 » 0 |
| 4.53 | Datawarrior | 1 » 0 |
| 4.53 | OCHEM | 1 » 0 |
| 4.53 | QSARToolbox | 1 » 0 |
| 10.55 | Datawarrior | 0 » -1 |
| 10.55 | OCHEM | 0 » -1 |
| 10.59 | IUPAC digitized pKa | 0 » -1 |