Molecule ID: mol4398
SMILES: CCN(CC)CCNc1ccnc2ccccc12
InChI: InChI=1S/C15H21N3/c1-3-18(4-2)12-11-17-15-9-10-16-14-8-6-5-7-13(14)15/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.90 | IUPAC digitized pKa | 2 » 1 |
| 7.90 | QSARToolbox | 2 » 1 |
| 7.96 | AttenGpKa training set | 2 » 1 |
| 8.00 | Datawarrior | 2 » 1 |
| 8.10 | IUPAC digitized pKa | 2 » 1 |
| 8.48 | OCHEM | 1 » 0 |
| 8.95 | QSARToolbox | 1 » 0 |
| 8.95 | IUPAC digitized pKa | 1 » 0 |
| 8.95 | Datawarrior | 1 » 0 |
| 9.42 | AttenGpKa training set | 1 » 0 |