Molecule ID: mol3350
SMILES: Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI: InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.96 | IUPAC digitized pKa | 1 » 0 |
| -4.53 | QSARToolbox | 1 » 0 |
| -4.53 | IUPAC digitized pKa | 1 » 0 |
| -4.48 | OCHEM | 1 » 0 |
| -4.48 | OCHEM | 1 » 0 |
| -4.42 | QSARToolbox | 1 » 0 |
| -4.40 | AttenGpKa training set | 1 » 0 |
| -4.39 | IUPAC digitized pKa | 1 » 0 |
| -4.25 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| -4.25 | OCHEM | 1 » 0 |
| -4.25 | OCHEM | 1 » 0 |
| -4.03 | IUPAC digitized pKa | 1 » 0 |