Molecule ID: mol17916
SMILES: Clc1ccc(N=C2NCCN2)c(Cl)c1
InChI: InChI=1S/C9H9Cl2N3/c10-6-1-2-8(7(11)5-6)14-9-12-3-4-13-9/h1-2,5H,3-4H2,(H2,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.65 | OCHEM | 1 » 0 |
| 8.65 | Baltruschat ChEMBL | 1 » 0 |
| 8.73 | OCHEM | 1 » 0 |
| 8.73 | Baltruschat ChEMBL | 1 » 0 |
| 8.73 | Baltruschat ChEMBL | 1 » 0 |
| 8.73 | AttenGpKa training set | 1 » 0 |
| 8.73 | AttenGpKa training set | 1 » 0 |