Molecule ID: mol15296
SMILES: CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
InChI: InChI=1S/C12H11N3O2/c1-7-12-9(4-5-13-7)10-6-8(15(16)17)2-3-11(10)14-12/h2-3,6,14H,4-5H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.37 | QSARToolbox | 1 » 0 |
| 6.37 | OCHEM | 1 » 0 |
| 6.37 | Datawarrior | 1 » 0 |
| 12.55 | Datawarrior | 0 » -1 |
| 12.55 | OCHEM | 0 » -1 |