Molecule ID: mol6645
SMILES: Brc1ncc[nH]1
InChI: InChI=1S/C3H3BrN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.79 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.79 | OCHEM | 1 » 0 |
| 3.79 | Baltruschat ChEMBL | 1 » 0 |
| 3.79 | Baltruschat ChEMBL | 1 » 0 |
| 3.79 | AttenGpKa training set | 1 » 0 |
| 3.85 | IUPAC digitized pKa | 1 » 0 |
| 10.89 | AttenGpKa training set | 0 » -1 |
| 11.03 | IUPAC digitized pKa | 0 » -1 |