Molecule ID: mol4529
SMILES: Cn1cnc2cc([N+](=O)[O-])ccc21
InChI: InChI=1S/C8H7N3O2/c1-10-5-9-7-4-6(11(12)13)2-3-8(7)10/h2-5H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.28 | OCHEM | 1 » 0 |
| 3.28 | Baltruschat ChEMBL | 1 » 0 |
| 3.40 | IUPAC digitized pKa | 1 » 0 |
| 3.40 | OCHEM | 1 » 0 |
| 3.40 | OCHEM | 1 » 0 |
| 3.66 | AttenGpKa training set | 1 » 0 |