Molecule ID: mol6532
SMILES: O=[N+]([O-])c1ccncc1
InChI: InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.39 | IUPAC digitized pKa | 1 » 0 |
| 1.39 | AttenGpKa training set | 1 » 0 |
| 1.57 | IUPAC digitized pKa | 1 » 0 |
| 1.61 | IUPAC digitized pKa | 1 » 0 |
| 1.65 | IUPAC digitized pKa | 1 » 0 |
| 1.86 | Datawarrior | 1 » 0 |
| 1.86 | OCHEM | 1 » 0 |