Molecule ID: mol2413
SMILES: Nc1ccc([N+](=O)[O-])cc1
InChI: InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.75 | IUPAC digitized pKa | 1 » 0 |
| 0.78 | IUPAC digitized pKa | 1 » 0 |
| 0.82 | IUPAC digitized pKa | 1 » 0 |
| 0.86 | IUPAC digitized pKa | 1 » 0 |
| 0.89 | IUPAC digitized pKa | 1 » 0 |
| 0.90 | IUPAC digitized pKa | 1 » 0 |
| 0.93 | IUPAC digitized pKa | 1 » 0 |
| 0.94 | IUPAC digitized pKa | 1 » 0 |
| 0.96 | QSARToolbox | 1 » 0 |
| 0.97 | IUPAC digitized pKa | 1 » 0 |
| 0.97 | IUPAC digitized pKa | 1 » 0 |
| 0.98 | IUPAC digitized pKa | 1 » 0 |
| 0.99 | IUPAC digitized pKa | 1 » 0 |
| 0.99 | IUPAC digitized pKa | 1 » 0 |
| 0.99 | QSARToolbox | 1 » 0 |
| 0.99 | QSARToolbox | 1 » 0 |
| 0.99 | QSARToolbox | 1 » 0 |
| 1.00 | IUPAC digitized pKa | 1 » 0 |
| 1.00 | IUPAC digitized pKa | 1 » 0 |
| 1.00 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 1.00 | Hunt | 1 » 0 |
| 1.00 | QSARToolbox | 1 » 0 |
| 1.00 | QSARToolbox | 1 » 0 |
| 1.01 | OCHEM | 1 » 0 |
| 1.02 | IUPAC digitized pKa | 1 » 0 |
| 1.02 | QSARToolbox | 1 » 0 |
| 1.02 | IUPAC digitized pKa | 1 » 0 |
| 1.02 | OCHEM | 1 » 0 |
| 1.02 | OCHEM | 1 » 0 |
| 1.03 | IUPAC digitized pKa | 1 » 0 |
| 1.03 | Datawarrior | 1 » 0 |
| 1.04 | IUPAC digitized pKa | 1 » 0 |
| 1.05 | AttenGpKa training set | 1 » 0 |
| 1.06 | IUPAC digitized pKa | 1 » 0 |
| 1.10 | IUPAC digitized pKa | 1 » 0 |
| 1.11 | IUPAC digitized pKa | 1 » 0 |
| 1.11 | QSARToolbox | 1 » 0 |
| 1.13 | QSARToolbox | 1 » 0 |
| 1.13 | IUPAC digitized pKa | 1 » 0 |
| 1.14 | IUPAC digitized pKa | 1 » 0 |
| 1.21 | IUPAC digitized pKa | 1 » 0 |
| 1.21 | QSARToolbox | 1 » 0 |
| 1.40 | QSARToolbox | 1 » 0 |
| 1.53 | IUPAC digitized pKa | 1 » 0 |