Molecule ID: mol17075
SMILES: Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.19 | Baltruschat ChEMBL | 1 » 0 |
| 5.19 | Baltruschat ChEMBL | 1 » 0 |
| 5.20 | OCHEM | 1 » 0 |
| 5.20 | Baltruschat ChEMBL | 1 » 0 |
| 5.34 | AttenGpKa training set | 1 » 0 |
| 5.38 | OCHEM | 1 » 0 |
| 5.70 | Baltruschat ChEMBL | 1 » 0 |