Molecule ID: mol3185
SMILES: NCC(CN)CN
InChI: InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.90 | IUPAC digitized pKa | 3 » 2 |
| 6.90 | AttenGpKa training set | 3 » 2 |
| 7.36 | OCHEM | 3 » 2 |
| 8.86 | IUPAC digitized pKa | 2 » 1 |
| 8.86 | OCHEM | 3 » 2 |
| 8.90 | AttenGpKa training set | 3 » 2 |
| 10.03 | OCHEM | 3 » 2 |
| 10.38 | OCHEM | 2 » 1 |
| 10.38 | OCHEM | 2 » 1 |
| 10.50 | AttenGpKa training set | 2 » 1 |
| 10.51 | IUPAC digitized pKa | 1 » 0 |