Molecule ID: mol20652
SMILES: O=[N+]([O-])c1cc(Cl)c(N=C2NCCN2)c(Cl)c1
InChI: InChI=1S/C9H8Cl2N4O2/c10-6-3-5(15(16)17)4-7(11)8(6)14-9-12-1-2-13-9/h3-4H,1-2H2,(H2,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.86 | OCHEM | 1 » 0 |
| 6.86 | Baltruschat ChEMBL | 1 » 0 |
| 6.86 | Baltruschat ChEMBL | 1 » 0 |
| 6.86 | AttenGpKa training set | 1 » 0 |
| 6.86 | AttenGpKa training set | 1 » 0 |