Molecule ID: mol4402
SMILES: CCN(CC)CCCNc1ccnc2ccccc12
InChI: InChI=1S/C16H23N3/c1-3-19(4-2)13-7-11-17-16-10-12-18-15-9-6-5-8-14(15)16/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3,(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.55 | IUPAC digitized pKa | 2 » 1 |
| 8.65 | Datawarrior | 2 » 1 |
| 8.75 | IUPAC digitized pKa | 2 » 1 |
| 9.32 | OCHEM | 1 » 0 |
| 10.00 | IUPAC digitized pKa | 1 » 0 |
| 10.00 | Datawarrior | 1 » 0 |
| 10.00 | QSARToolbox | 1 » 0 |