Molecule ID: mol20649
SMILES: COc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
InChI: InChI=1S/C10H11Cl2N3O/c1-16-6-4-7(11)9(8(12)5-6)15-10-13-2-3-14-10/h4-5H,2-3H2,1H3,(H2,13,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.57 | OCHEM | 1 » 0 |
| 8.57 | Baltruschat ChEMBL | 1 » 0 |
| 8.57 | Baltruschat ChEMBL | 1 » 0 |
| 8.57 | AttenGpKa training set | 1 » 0 |
| 8.57 | AttenGpKa training set | 1 » 0 |