Molecule ID: mol2553
SMILES: O=C(O)c1cc([N+](=O)[O-])ccc1O
InChI: InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.34 | QSARToolbox | 0 » -1 |
| 1.60 | QSARToolbox | 0 » -1 |
| 2.09 | AttenGpKa training set | 0 » -1 |
| 2.10 | QSARToolbox | 0 » -1 |
| 2.10 | IUPAC digitized pKa | 0 » -1 |
| 2.11 | OCHEM | 0 » -1 |
| 2.12 | QSARToolbox | 0 » -1 |
| 2.12 | QSARToolbox | 0 » -1 |
| 2.12 | QSARToolbox | 0 » -1 |
| 2.12 | IUPAC digitized pKa | 0 » -1 |
| 2.12 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 2.12 | OCHEM | 0 » -1 |
| 2.12 | OCHEM | 0 » -1 |
| 2.12 | Hunt | 0 » -1 |
| 2.12 | OCHEM | 0 » -1 |
| 2.12 | OCHEM | 0 » -1 |
| 2.12 | OCHEM | 0 » -1 |
| 2.12 | OCHEM | 0 » -1 |
| 2.15 | Datawarrior | 0 » -1 |
| 2.15 | OCHEM | 0 » -1 |
| 2.20 | QSARToolbox | 0 » -1 |
| 2.20 | QSARToolbox | 0 » -1 |
| 2.22 | QSARToolbox | 0 » -1 |
| 2.22 | QSARToolbox | 0 » -1 |
| 2.30 | QSARToolbox | 0 » -1 |
| 2.30 | QSARToolbox | 0 » -1 |
| 2.32 | QSARToolbox | 0 » -1 |
| 2.32 | IUPAC digitized pKa | 0 » -1 |
| 2.32 | OCHEM | 0 » -1 |
| 2.32 | Baltruschat ChEMBL | 0 » -1 |
| 2.45 | QSARToolbox | 0 » -1 |
| 2.73 | QSARToolbox | 0 » -1 |
| 4.50 | OCHEM | 0 » -1 |
| 4.50 | Baltruschat ChEMBL | 0 » -1 |
| 5.48 | OCHEM | 0 » -1 |
| 5.48 | Baltruschat ChEMBL | 0 » -1 |
| 9.90 | QSARToolbox | -1 » -2 |
| 9.90 | QSARToolbox | -1 » -2 |
| 10.13 | Datawarrior | -1 » -2 |
| 10.20 | QSARToolbox | -1 » -2 |
| 10.20 | QSARToolbox | -1 » -2 |
| 10.34 | IUPAC digitized pKa | -1 » -2 |
| 10.34 | QSARToolbox | -1 » -2 |
| 10.34 | QSARToolbox | -1 » -2 |
| 10.34 | QSARToolbox | -1 » -2 |
| 10.36 | AttenGpKa training set | -1 » -2 |
| 10.60 | IUPAC digitized pKa | -1 » -2 |