Molecule ID: mol4067
SMILES: CCN(CC)CCNc1nc(N)nc(C)c1C
InChI: InChI=1S/C12H23N5/c1-5-17(6-2)8-7-14-11-9(3)10(4)15-12(13)16-11/h5-8H2,1-4H3,(H3,13,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.90 | IUPAC digitized pKa | 2 » 1 |
| 7.90 | Datawarrior | 2 » 1 |
| 7.90 | AttenGpKa training set | 2 » 1 |
| 7.90 | QSARToolbox | 2 » 1 |
| 9.70 | OCHEM | 1 » 0 |
| 9.70 | IUPAC digitized pKa | 1 » 0 |
| 9.70 | Datawarrior | 1 » 0 |
| 9.70 | AttenGpKa training set | 1 » 0 |