Molecule ID: mol5045
SMILES: C1CCc2c(nnc3c2CCCC3)C1
InChI: InChI=1S/C12H16N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.03 | IUPAC digitized pKa | 1 » 0 |
| 6.12 | QSARToolbox | 1 » 0 |
| 6.12 | OCHEM | 1 » 0 |
| 6.12 | IUPAC digitized pKa | 1 » 0 |
| 6.12 | Datawarrior | 1 » 0 |