Molecule ID: mol9619
SMILES: O=c1cnc2c[nH]c(=O)[nH]c-2n1
InChI: InChI=1S/C6H4N4O2/c11-4-2-7-3-1-8-6(12)10-5(3)9-4/h1-2H,(H2,8,9,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.83 | QSARToolbox | 0 » -1 |
| 5.83 | IUPAC digitized pKa | 0 » -1 |
| 5.85 | AttenGpKa training set | 0 » -1 |
| 9.94 | AttenGpKa training set | -1 » -2 |
| 10.07 | QSARToolbox | -1 » -2 |
| 10.07 | IUPAC digitized pKa | -1 » -2 |