Molecule ID: mol17927
SMILES: Cc1ccc(N=C2NCCN2)c(Cl)c1
InChI: InChI=1S/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.41 | OCHEM | 1 » 0 |
| 9.41 | Baltruschat ChEMBL | 1 » 0 |
| 9.41 | Baltruschat ChEMBL | 1 » 0 |
| 9.41 | AttenGpKa training set | 1 » 0 |
| 9.41 | AttenGpKa training set | 1 » 0 |
| 9.55 | OCHEM | 1 » 0 |
| 9.55 | Baltruschat ChEMBL | 1 » 0 |