Molecule ID: mol29471
SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChI: InChI=1S/C12H26N4O3/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.01 | QSARToolbox | 3 » 2 |
| 3.01 | AttenGpKa training set | 3 » 2 |
| 7.53 | QSARToolbox | 2 » 1 |
| 7.85 | AttenGpKa training set | 2 » 1 |
| 9.75 | AttenGpKa training set | 1 » 0 |
| 10.82 | AttenGpKa training set | 0 » -1 |