Molecule ID: mol4532
SMILES: Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChI: InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.21 | AttenGpKa training set | 1 » 0 |
| 4.30 | IUPAC digitized pKa | 1 » 0 |
| 4.37 | IUPAC digitized pKa | 1 » 0 |
| 4.37 | IUPAC digitized pKa | 1 » 0 |
| 5.16 | OCHEM | 1 » 0 |
| 5.16 | Datawarrior | 1 » 0 |
| 10.00 | IUPAC digitized pKa | 0 » -1 |
| 10.42 | IUPAC digitized pKa | 0 » -1 |
| 10.42 | AttenGpKa training set | 0 » -1 |