Molecule ID: mol5454
SMILES: O=C(O)CNc1cccc([N+](=O)[O-])c1
InChI: InChI=1S/C8H8N2O4/c11-8(12)5-9-6-2-1-3-7(4-6)10(13)14/h1-4,9H,5H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.06 | IUPAC digitized pKa | 1 » 0 |
| 0.06 | AttenGpKa training set | 1 » 0 |
| 3.75 | AttenGpKa training set | 0 » -1 |
| 3.75 | IUPAC digitized pKa | 0 » -1 |