Molecule ID: mol13914
SMILES: O=C(O)c1ccc(Br)c([N+](=O)[O-])c1
InChI: InChI=1S/C7H4BrNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.24 | Datawarrior | 0 » -1 |
| 3.24 | OCHEM | 0 » -1 |
| 3.24 | QSARToolbox | 0 » -1 |
| 3.24 | QSARToolbox | 0 » -1 |
| 3.38 | AttenGpKa training set | 0 » -1 |