Molecule ID: mol17914
SMILES: Brc1cccc(Br)c1N=C1NCCN1
InChI: InChI=1S/C9H9Br2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.80 | OCHEM | 1 » 0 |
| 7.80 | Baltruschat ChEMBL | 1 » 0 |
| 7.80 | Baltruschat ChEMBL | 1 » 0 |
| 7.95 | OCHEM | 1 » 0 |
| 7.95 | Baltruschat ChEMBL | 1 » 0 |
| 8.00 | AttenGpKa training set | 1 » 0 |
| 8.00 | AttenGpKa training set | 1 » 0 |