Molecule ID: mol4535
SMILES: O=[N+]([O-])c1ccc2[nH]cnc2c1
InChI: InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.48 | IUPAC digitized pKa | 1 » 0 |
| 3.48 | AttenGpKa training set | 1 » 0 |
| 3.61 | QSARToolbox | 1 » 0 |
| 3.61 | IUPAC digitized pKa | 1 » 0 |
| 3.77 | Datawarrior | 1 » 0 |
| 3.77 | OCHEM | 1 » 0 |
| 3.93 | QSARToolbox | 1 » 0 |
| 4.00 | IUPAC digitized pKa | 1 » 0 |
| 4.17 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.40 | OCHEM | 1 » 0 |
| 10.31 | IUPAC digitized pKa | 0 » -1 |
| 10.58 | Datawarrior | 0 » -1 |
| 10.58 | OCHEM | 0 » -1 |
| 10.80 | AttenGpKa training set | 0 » -1 |
| 10.84 | IUPAC digitized pKa | 0 » -1 |
| 10.84 | OCHEM | 0 » -1 |
| 11.20 | IUPAC digitized pKa | 0 » -1 |