Molecule ID: mol5080
SMILES: Brc1cnc2c(ccc3cc(Br)cnc32)c1
InChI: InChI=1S/C12H6Br2N2/c13-9-3-7-1-2-8-4-10(14)6-16-12(8)11(7)15-5-9/h1-6H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.88 | IUPAC digitized pKa | 1 » 0 |
| 3.90 | Datawarrior | 1 » 0 |
| 3.90 | AttenGpKa training set | 1 » 0 |
| 3.90 | QSARToolbox | 1 » 0 |
| 3.90 | OCHEM | 1 » 0 |