Molecule ID: mol17601
SMILES: O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
InChI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.00 | Baltruschat ChEMBL | 2 » 1 |
| 11.12 | QSARToolbox | 0 » -1 |