Molecule ID: mol3123
SMILES: CC(C)NCCNC(C)C
InChI: InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.59 | IUPAC digitized pKa | 2 » 1 |
| 7.59 | Datawarrior | 2 » 1 |
| 7.59 | AttenGpKa training set | 2 » 1 |
| 7.90 | OCHEM | 2 » 1 |
| 8.26 | IUPAC digitized pKa | 2 » 1 |
| 10.10 | OCHEM | 1 » 0 |
| 10.40 | IUPAC digitized pKa | 1 » 0 |
| 10.40 | Datawarrior | 1 » 0 |
| 10.40 | OCHEM | 1 » 0 |
| 10.40 | AttenGpKa training set | 1 » 0 |
| 11.12 | IUPAC digitized pKa | 1 » 0 |