Molecule ID: mol4069
SMILES: CCN(CC)CCNc1nc(C)cc(N)n1
InChI: InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-11-14-9(3)8-10(12)15-11/h8H,4-7H2,1-3H3,(H3,12,13,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.85 | QSARToolbox | 2 » 1 |
| 6.85 | IUPAC digitized pKa | 2 » 1 |
| 6.85 | AttenGpKa training set | 2 » 1 |
| 6.97 | Datawarrior | 2 » 1 |
| 7.10 | IUPAC digitized pKa | 2 » 1 |
| 9.80 | IUPAC digitized pKa | 1 » 0 |
| 9.80 | Datawarrior | 1 » 0 |
| 9.80 | AttenGpKa training set | 1 » 0 |
| 9.80 | OCHEM | 1 » 0 |