Molecule ID: mol4289
SMILES: CCc1n[nH]c(CC)n1
InChI: InChI=1S/C6H11N3/c1-3-5-7-6(4-2)9-8-5/h3-4H2,1-2H3,(H,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.75 | IUPAC digitized pKa | 1 » 0 |
| 3.75 | AttenGpKa training set | 1 » 0 |
| 10.22 | Datawarrior | 0 » -1 |
| 10.22 | OCHEM | 0 » -1 |
| 10.22 | QSARToolbox | 0 » -1 |