Molecule ID: mol8309
SMILES: Cn1cnc2ncnc(O)c21
InChI: InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.12 | IUPAC digitized pKa | 1 » 0 |
| 8.80 | Datawarrior | 0 » -1 |
| 8.80 | AttenGpKa training set | 0 » -1 |
| 8.80 | QSARToolbox | 0 » -1 |
| 8.80 | OCHEM | 0 » -1 |
| 9.00 | IUPAC digitized pKa | 0 » -1 |
| 9.40 | IUPAC digitized pKa | 0 » -1 |