Molecule ID: mol5083
SMILES: CCc1ccnc2c1ccc1c(CC)ccnc12
InChI: InChI=1S/C16H16N2/c1-3-11-7-9-17-15-13(11)5-6-14-12(4-2)8-10-18-16(14)15/h5-10H,3-4H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.58 | IUPAC digitized pKa | 1 » 0 |
| 5.60 | OCHEM | 1 » 0 |
| 5.60 | QSARToolbox | 1 » 0 |
| 5.60 | Datawarrior | 1 » 0 |
| 5.60 | AttenGpKa training set | 1 » 0 |