Molecule ID: mol4364
SMILES: Brc1cnc2ccccc2c1
InChI: InChI=1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.44 | Datawarrior | 1 » 0 |
| -0.44 | OCHEM | 1 » 0 |
| 2.61 | AttenGpKa training set | 1 » 0 |
| 2.69 | IUPAC digitized pKa | 1 » 0 |
| 2.69 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 2.69 | OCHEM | 1 » 0 |
| 2.69 | OCHEM | 1 » 0 |
| 2.69 | OCHEM | 1 » 0 |
| 2.69 | OCHEM | 1 » 0 |
| 2.69 | QSARToolbox | 1 » 0 |
| 2.72 | OCHEM | 1 » 0 |
| 2.75 | IUPAC digitized pKa | 1 » 0 |
| 2.75 | QSARToolbox | 1 » 0 |