Molecule ID: mol6663
SMILES: O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChI: InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.00 | IUPAC digitized pKa | 0 » -1 |
| 3.00 | IUPAC digitized pKa | 0 » -1 |
| 3.00 | AttenGpKa training set | 0 » -1 |
| 7.00 | IUPAC digitized pKa | -1 » -2 |
| 7.68 | IUPAC digitized pKa | -1 » -2 |
| 7.68 | AttenGpKa training set | -1 » -2 |