Molecule ID: mol4397
SMILES: CCN(CC)CCCCNc1ccnc2ccccc12
InChI: InChI=1S/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-11-13-19-16-10-6-5-9-15(16)17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.80 | IUPAC digitized pKa | 2 » 1 |
| 8.94 | Datawarrior | 2 » 1 |
| 9.10 | IUPAC digitized pKa | 2 » 1 |
| 9.60 | OCHEM | 1 » 0 |
| 10.25 | IUPAC digitized pKa | 1 » 0 |
| 10.25 | Datawarrior | 1 » 0 |
| 10.25 | QSARToolbox | 1 » 0 |