Molecule ID: mol6417
SMILES: O=C(O)c1ccnc(C(=O)O)c1
InChI: InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.15 | QSARToolbox | 0 » -1 |
| 2.17 | IUPAC digitized pKa | 0 » -1 |
| 2.17 | QSARToolbox | 0 » -1 |
| 2.23 | IUPAC digitized pKa | 0 » -1 |
| 2.23 | QSARToolbox | 0 » -1 |
| 2.23 | QSARToolbox | 0 » -1 |
| 4.79 | QSARToolbox | -1 » -2 |
| 4.79 | IUPAC digitized pKa | -1 » -2 |
| 5.09 | QSARToolbox | -1 » -2 |
| 5.17 | IUPAC digitized pKa | -1 » -2 |