Molecule ID: mol7266
SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChI: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.23 | AttenGpKa training set | 2 » 1 |
| 7.18 | AttenGpKa training set | 1 » 0 |
| 7.30 | OCHEM | 1 » 0 |
| 7.34 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 7.34 | QSARToolbox | 1 » 0 |
| 7.36 | Baltruschat ChEMBL | 1 » 0 |