Molecule ID: mol1082
SMILES: Nc1cccc([N+](=O)[O-])c1
InChI: InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.07 | IUPAC digitized pKa | 1 » 0 |
| 2.12 | IUPAC digitized pKa | 1 » 0 |
| 2.17 | IUPAC digitized pKa | 1 » 0 |
| 2.23 | IUPAC digitized pKa | 1 » 0 |
| 2.28 | IUPAC digitized pKa | 1 » 0 |
| 2.29 | IUPAC digitized pKa | 1 » 0 |
| 2.34 | IUPAC digitized pKa | 1 » 0 |
| 2.35 | IUPAC digitized pKa | 1 » 0 |
| 2.40 | IUPAC digitized pKa | 1 » 0 |
| 2.42 | IUPAC digitized pKa | 1 » 0 |
| 2.44 | QSARToolbox | 1 » 0 |
| 2.46 | IUPAC digitized pKa | 1 » 0 |
| 2.46 | IUPAC digitized pKa | 1 » 0 |
| 2.46 | IUPAC digitized pKa | 1 » 0 |
| 2.46 | IUPAC digitized pKa | 1 » 0 |
| 2.46 | OCHEM | 1 » 0 |
| 2.46 | OCHEM | 1 » 0 |
| 2.46 | QSARToolbox | 1 » 0 |
| 2.47 | AttenGpKa training set | 1 » 0 |
| 2.47 | IUPAC digitized pKa | 1 » 0 |
| 2.47 | OCHEM | 1 » 0 |
| 2.47 | Hunt | 1 » 0 |
| 2.47 | QSARToolbox | 1 » 0 |
| 2.47 | OCHEM | 1 » 0 |
| 2.47 | IUPAC digitized pKa | 1 » 0 |
| 2.47 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 2.47 | QSARToolbox | 1 » 0 |
| 2.47 | QSARToolbox | 1 » 0 |
| 2.50 | IUPAC digitized pKa | 1 » 0 |
| 2.50 | IUPAC digitized pKa | 1 » 0 |
| 2.50 | IUPAC digitized pKa | 1 » 0 |
| 2.50 | QSARToolbox | 1 » 0 |
| 2.52 | QSARToolbox | 1 » 0 |
| 2.52 | IUPAC digitized pKa | 1 » 0 |
| 2.52 | IUPAC digitized pKa | 1 » 0 |
| 2.52 | IUPAC digitized pKa | 1 » 0 |
| 2.54 | QSARToolbox | 1 » 0 |
| 2.57 | QSARToolbox | 1 » 0 |
| 2.57 | QSARToolbox | 1 » 0 |
| 2.57 | IUPAC digitized pKa | 1 » 0 |
| 2.58 | IUPAC digitized pKa | 1 » 0 |
| 2.60 | OCHEM | 1 » 0 |
| 2.60 | QSARToolbox | 1 » 0 |
| 2.60 | QSARToolbox | 1 » 0 |
| 2.60 | IUPAC digitized pKa | 1 » 0 |
| 2.60 | Datawarrior | 1 » 0 |
| 2.63 | IUPAC digitized pKa | 1 » 0 |
| 2.65 | QSARToolbox | 1 » 0 |
| 2.73 | IUPAC digitized pKa | 1 » 0 |
| 2.80 | OCHEM | 1 » 0 |
| 2.80 | Baltruschat ChEMBL | 1 » 0 |
| 2.97 | IUPAC digitized pKa | 1 » 0 |
| 3.00 | IUPAC digitized pKa | 1 » 0 |
| 3.60 | QSARToolbox | 1 » 0 |
| 4.30 | OCHEM | 1 » 0 |
| 4.30 | Baltruschat ChEMBL | 1 » 0 |