Molecule ID: mol9673
SMILES: O=C(NO)c1ccccn1
InChI: InChI=1S/C6H6N2O2/c9-6(8-10)5-3-1-2-4-7-5/h1-4,10H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.85 | AttenGpKa training set | 1 » 0 |
| 2.40 | QSARToolbox | 1 » 0 |
| 8.29 | AttenGpKa training set | 0 » -1 |
| 8.50 | IUPAC digitized pKa | 0 » -1 |
| 8.50 | QSARToolbox | 0 » -1 |
| 8.60 | Datawarrior | 0 » -1 |
| 8.60 | OCHEM | 0 » -1 |
| 8.70 | QSARToolbox | 0 » -1 |
| 8.70 | IUPAC digitized pKa | 0 » -1 |