Molecule ID: mol2428
SMILES: Nc1ccc(Br)c2ccccc12
InChI: InChI=1S/C10H8BrN/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,12H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.21 | IUPAC digitized pKa | 1 » 0 |
| 3.21 | Hunt | 1 » 0 |
| 3.21 | OCHEM | 1 » 0 |
| 3.21 | AttenGpKa training set | 1 » 0 |
| 3.21 | QSARToolbox | 1 » 0 |