Molecule ID: mol9623
SMILES: O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChI: InChI=1S/C6H4N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H,(H,8,11)(H2,7,9,10,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.73 | AttenGpKa training set | 0 » -1 |
| 5.85 | IUPAC digitized pKa | 0 » -1 |
| 9.41 | AttenGpKa training set | -2 » -3 |
| 9.43 | IUPAC digitized pKa | -2 » -3 |