Molecule ID: mol6416
SMILES: O=C(O)c1cccnc1C(=O)O
InChI: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.36 | QSARToolbox | 0 » -1 |
| 2.36 | QSARToolbox | 0 » -1 |
| 2.36 | IUPAC digitized pKa | 0 » -1 |
| 2.41 | QSARToolbox | 0 » -1 |
| 2.43 | IUPAC digitized pKa | 0 » -1 |
| 2.43 | IUPAC digitized pKa | 0 » -1 |
| 2.43 | QSARToolbox | 0 » -1 |
| 2.68 | QSARToolbox | 0 » -1 |
| 2.68 | QSARToolbox | 0 » -1 |
| 4.72 | QSARToolbox | -1 » -2 |
| 4.72 | QSARToolbox | -1 » -2 |
| 4.72 | IUPAC digitized pKa | -1 » -2 |
| 4.78 | IUPAC digitized pKa | -1 » -2 |
| 4.78 | QSARToolbox | -1 » -2 |
| 5.05 | QSARToolbox | -1 » -2 |
| 5.06 | IUPAC digitized pKa | -1 » -2 |
| 5.06 | OCHEM | -1 » -2 |
| 5.06 | OCHEM | -1 » -2 |
| 5.18 | QSARToolbox | -1 » -2 |