Molecule ID: mol502
SMILES: Clc1cccc(Cl)c1NC1=NCCN1
InChI: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.05 | OCHEM | 1 » 0 |
| 8.05 | OCHEM | 1 » 0 |
| 8.05 | OCHEM | 1 » 0 |
| 8.05 | OCHEM | 1 » 0 |
| 8.05 | OCHEM | 1 » 0 |
| 8.05 | Hunt | 1 » 0 |
| 8.05 | AttenGpKa training set | 1 » 0 |
| 8.10 | AttenGpKa training set | 1 » 0 |
| 8.12 | OCHEM | 1 » 0 |
| 8.12 | OCHEM | 1 » 0 |
| 8.30 | OCHEM | 1 » 0 |