Molecule ID: mol5422
SMILES: CCCC[C@H](N)C(=O)O
InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.24 | IUPAC digitized pKa | 1 » 0 |
| 2.32 | IUPAC digitized pKa | 1 » 0 |
| 2.33 | IUPAC digitized pKa | 1 » 0 |
| 2.33 | IUPAC digitized pKa | 1 » 0 |
| 2.34 | IUPAC digitized pKa | 1 » 0 |
| 2.36 | IUPAC digitized pKa | 1 » 0 |
| 2.39 | AttenGpKa training set | 1 » 0 |
| 2.39 | QSARToolbox | 1 » 0 |
| 2.39 | IUPAC digitized pKa | 1 » 0 |
| 9.22 | IUPAC digitized pKa | 0 » -1 |
| 9.51 | IUPAC digitized pKa | 0 » -1 |
| 9.63 | IUPAC digitized pKa | 0 » -1 |
| 9.76 | QSARToolbox | 0 » -1 |
| 9.76 | QSARToolbox | 0 » -1 |
| 9.80 | AttenGpKa training set | 0 » -1 |
| 9.82 | IUPAC digitized pKa | 0 » -1 |
| 9.83 | IUPAC digitized pKa | 0 » -1 |
| 9.86 | IUPAC digitized pKa | 0 » -1 |
| 9.88 | IUPAC digitized pKa | 0 » -1 |
| 9.92 | IUPAC digitized pKa | 0 » -1 |
| 9.92 | IUPAC digitized pKa | 0 » -1 |
| 9.97 | IUPAC digitized pKa | 0 » -1 |
| 10.19 | IUPAC digitized pKa | 0 » -1 |
| 10.55 | IUPAC digitized pKa | 0 » -1 |