Molecule ID: mol7720
SMILES: Oc1ccc(Br)c2cccnc12
InChI: InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.67 | IUPAC digitized pKa | 1 » 0 |
| 3.67 | OCHEM | 1 » 0 |
| 3.67 | QSARToolbox | 1 » 0 |
| 9.02 | IUPAC digitized pKa | 0 » -1 |
| 9.02 | OCHEM | 0 » -1 |
| 9.20 | QSARToolbox | 0 » -1 |