Molecule ID: mol17908
SMILES: Clc1ccc(Cl)c(N=C2NCCN2)c1
InChI: InChI=1S/C9H9Cl2N3/c10-6-1-2-7(11)8(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 |
|---|---|---|
| 8.00 | OCHEM | 1 » 0 |
| 8.00 | Baltruschat ChEMBL | 1 » 0 |
| 8.50 | OCHEM | 1 » 0 |
| 8.50 | Baltruschat ChEMBL | 1 » 0 |
| 8.50 | Baltruschat ChEMBL | 1 » 0 |
| 8.50 | AttenGpKa training set | 1 » 0 |
| 8.50 | AttenGpKa training set | 1 » 0 |