Molecule ID: mol20663
SMILES: Clc1cc(Br)cc(Cl)c1N=C1NCCN1
InChI: InChI=1S/C9H8BrCl2N3/c10-5-3-6(11)8(7(12)4-5)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.72 | OCHEM | 1 » 0 |
| 7.72 | Baltruschat ChEMBL | 1 » 0 |
| 7.72 | Baltruschat ChEMBL | 1 » 0 |
| 7.72 | AttenGpKa training set | 1 » 0 |
| 7.72 | AttenGpKa training set | 1 » 0 |