Molecule ID: mol3982
SMILES: O=C(O)c1nccnc1C(=O)O
InChI: InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.00 | AttenGpKa training set | 1 » 0 |
| 0.90 | IUPAC digitized pKa | 0 » -1 |
| 1.20 | AttenGpKa training set | 0 » -1 |
| 3.41 | AttenGpKa training set | -1 » -2 |
| 3.57 | IUPAC digitized pKa | -1 » -2 |