Molecule ID: mol5243
SMILES: C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChI: InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.22 | IUPAC digitized pKa | 2 » 1 |
| 3.22 | AttenGpKa training set | 2 » 1 |
| 3.22 | QSARToolbox | 2 » 1 |
| 7.62 | IUPAC digitized pKa | 1 » 0 |
| 7.62 | AttenGpKa training set | 1 » 0 |
| 10.70 | IUPAC digitized pKa | 0 » -1 |
| 10.71 | AttenGpKa training set | 0 » -1 |