Molecule ID: mol4530
SMILES: Cn1cnc2ccc([N+](=O)[O-])cc21
InChI: InChI=1S/C8H7N3O2/c1-10-5-9-7-3-2-6(11(12)13)4-8(7)10/h2-5H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.35 | OCHEM | 1 » 0 |
| 3.35 | Baltruschat ChEMBL | 1 » 0 |
| 3.67 | IUPAC digitized pKa | 1 » 0 |
| 3.67 | OCHEM | 1 » 0 |
| 3.67 | OCHEM | 1 » 0 |
| 4.20 | AttenGpKa training set | 1 » 0 |