Molecule ID: mol4068
SMILES: CCN(CC)CCNc1cc(C)nc(N)n1
InChI: InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-10-8-9(3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.50 | IUPAC digitized pKa | 2 » 1 |
| 7.50 | QSARToolbox | 2 » 1 |
| 7.50 | AttenGpKa training set | 2 » 1 |
| 7.60 | Datawarrior | 2 » 1 |
| 7.70 | IUPAC digitized pKa | 2 » 1 |
| 9.55 | IUPAC digitized pKa | 1 » 0 |
| 9.55 | Datawarrior | 1 » 0 |
| 9.55 | AttenGpKa training set | 1 » 0 |
| 9.55 | OCHEM | 1 » 0 |