Molecule ID: mol2572
SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChI: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.29 | OCHEM | 0 » -1 |
| 0.29 | Hunt | 0 » -1 |
| 0.33 | IUPAC digitized pKa | 0 » -1 |
| 0.35 | OCHEM | 0 » -1 |
| 0.37 | IUPAC digitized pKa | 0 » -1 |
| 0.38 | QSARToolbox | 0 » -1 |
| 0.38 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 0.38 | OCHEM | 0 » -1 |
| 0.38 | OCHEM | 0 » -1 |
| 0.38 | OCHEM | 0 » -1 |
| 0.38 | OCHEM | 0 » -1 |
| 0.38 | OCHEM | 0 » -1 |
| 0.38 | OCHEM | 0 » -1 |
| 0.42 | QSARToolbox | 0 » -1 |
| 0.48 | AttenGpKa training set | 0 » -1 |
| 0.80 | Baltruschat ChEMBL | 0 » -1 |