Molecule ID: mol3929
SMILES: CN(C)CCC(C1=NCCN1)c1ccccc1
InChI: InChI=1S/C14H21N3/c1-17(2)11-8-13(14-15-9-10-16-14)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.98 | IUPAC digitized pKa | 2 » 1 |
| 7.98 | QSARToolbox | 2 » 1 |
| 9.99 | QSARToolbox | 1 » 0 |
| 9.99 | IUPAC digitized pKa | 1 » 0 |
| 9.99 | OCHEM | 1 » 0 |