Molecule ID: mol5426
SMILES: NCCC[C@H](N)C(=O)O
InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.71 | IUPAC digitized pKa | 2 » 1 |
| 1.71 | AttenGpKa training set | 2 » 1 |
| 1.94 | IUPAC digitized pKa | 2 » 1 |
| 2.11 | QSARToolbox | 2 » 1 |
| 8.39 | QSARToolbox | 1 » 0 |
| 8.65 | IUPAC digitized pKa | 1 » 0 |
| 8.66 | IUPAC digitized pKa | 1 » 0 |
| 8.69 | IUPAC digitized pKa | 1 » 0 |
| 8.69 | AttenGpKa training set | 1 » 0 |
| 8.70 | QSARToolbox | 1 » 0 |
| 8.98 | IUPAC digitized pKa | 1 » 0 |
| 10.51 | QSARToolbox | 0 » -1 |
| 10.59 | QSARToolbox | 0 » -1 |
| 10.73 | IUPAC digitized pKa | 0 » -1 |
| 10.76 | IUPAC digitized pKa | 0 » -1 |
| 10.76 | IUPAC digitized pKa | 0 » -1 |
| 10.76 | AttenGpKa training set | 0 » -1 |
| 10.79 | IUPAC digitized pKa | 0 » -1 |