Molecule ID: mol21256
SMILES: Brc1ccc(Cc2nn[nH]n2)cc1
InChI: InChI=1S/C8H7BrN4/c9-7-3-1-6(2-4-7)5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.62 | OCHEM | 0 » -1 |
| 4.62 | Baltruschat ChEMBL | 0 » -1 |
| 4.62 | AttenGpKa training set | 0 » -1 |