Molecule ID: mol10046
SMILES: O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O
InChI: InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)11-6(13)3(10-2)7(14)15/h1H,(H,14,15)(H2,8,9,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.00 | AttenGpKa training set | 1 » 0 |
| 6.69 | IUPAC digitized pKa | -1 » -2 |
| 6.69 | AttenGpKa training set | -1 » -2 |
| 10.05 | IUPAC digitized pKa | -2 » -3 |
| 10.05 | AttenGpKa training set | -2 » -3 |