Molecule ID: mol1664
SMILES: Nc1cc(Br)ccc1Br
InChI: InChI=1S/C6H5Br2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.44 | OCHEM | 1 » 0 |
| 1.44 | Hunt | 1 » 0 |
| 1.44 | OCHEM | 1 » 0 |
| 1.44 | AttenGpKa training set | 1 » 0 |
| 1.44 | QSARToolbox | 1 » 0 |