Molecule ID: mol449
SMILES: O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI: InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.70 | QSARToolbox | 0 » -1 |
| 0.70 | QSARToolbox | 0 » -1 |
| 0.70 | QSARToolbox | 0 » -1 |
| 0.70 | IUPAC digitized pKa | 0 » -1 |
| 0.70 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 0.70 | OCHEM | 0 » -1 |
| 0.70 | Hunt | 0 » -1 |
| 0.70 | OCHEM | 0 » -1 |
| 0.70 | OCHEM | 0 » -1 |
| 0.70 | OCHEM | 0 » -1 |
| 0.70 | OCHEM | 0 » -1 |
| 1.17 | AttenGpKa training set | 0 » -1 |
| 1.30 | QSARToolbox | 0 » -1 |
| 1.55 | OCHEM | 0 » -1 |
| 1.55 | Baltruschat ChEMBL | 0 » -1 |
| 2.45 | QSARToolbox | 0 » -1 |
| 6.25 | OCHEM | -1 » -2 |
| 6.25 | Baltruschat ChEMBL | -1 » -2 |
| 6.90 | QSARToolbox | -1 » -2 |
| 7.10 | QSARToolbox | -1 » -2 |
| 7.34 | IUPAC digitized pKa | -1 » -2 |
| 7.34 | OCHEM | -1 » -2 |
| 7.34 | QSARToolbox | -1 » -2 |
| 7.35 | AttenGpKa training set | -1 » -2 |
| 7.36 | QSARToolbox | -1 » -2 |
| 7.40 | IUPAC digitized pKa | -1 » -2 |
| 7.40 | QSARToolbox | -1 » -2 |