Molecule ID: mol10041
SMILES: O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O
InChI: InChI=1S/C7H4N4O3/c12-1-3-6(13)11-5-4(10-3)7(14)9-2-8-5/h1-2H,(H2,8,9,11,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.93 | IUPAC digitized pKa | 0 » -1 |
| 5.93 | AttenGpKa training set | 0 » -1 |
| 9.31 | IUPAC digitized pKa | -1 » -2 |
| 9.31 | AttenGpKa training set | -1 » -2 |