Molecule ID: mol6647
SMILES: Cn1ccnc1Br
InChI: InChI=1S/C4H5BrN2/c1-7-3-2-6-4(7)5/h2-3H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.82 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.82 | OCHEM | 1 » 0 |
| 3.82 | Baltruschat ChEMBL | 1 » 0 |
| 3.82 | Baltruschat ChEMBL | 1 » 0 |
| 3.82 | AttenGpKa training set | 1 » 0 |
| 3.88 | IUPAC digitized pKa | 1 » 0 |