Molecule ID: mol5418
SMILES: NCCCC[C@H](N)C(=O)O
InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.05 | AttenGpKa training set | 2 » 1 |
| 2.12 | IUPAC digitized pKa | 2 » 1 |
| 2.15 | IUPAC digitized pKa | 2 » 1 |
| 2.16 | IUPAC digitized pKa | 2 » 1 |
| 2.16 | OCHEM | 2 » 1 |
| 2.16 | OCHEM | 2 » 1 |
| 2.16 | QSARToolbox | 2 » 1 |
| 2.18 | IUPAC digitized pKa | 2 » 1 |
| 2.18 | QSARToolbox | 2 » 1 |
| 8.13 | QSARToolbox | 1 » 0 |
| 8.95 | IUPAC digitized pKa | 1 » 0 |
| 9.02 | AttenGpKa training set | 1 » 0 |
| 9.03 | IUPAC digitized pKa | 1 » 0 |
| 9.03 | IUPAC digitized pKa | 1 » 0 |
| 9.06 | IUPAC digitized pKa | 1 » 0 |
| 9.06 | OCHEM | 1 » 0 |
| 9.06 | OCHEM | 1 » 0 |
| 9.16 | IUPAC digitized pKa | 1 » 0 |
| 9.18 | IUPAC digitized pKa | 1 » 0 |
| 9.18 | QSARToolbox | 1 » 0 |
| 9.18 | QSARToolbox | 1 » 0 |
| 9.24 | IUPAC digitized pKa | 1 » 0 |
| 9.26 | IUPAC digitized pKa | 1 » 0 |
| 9.26 | QSARToolbox | 1 » 0 |
| 9.36 | QSARToolbox | 1 » 0 |
| 9.53 | IUPAC digitized pKa | 1 » 0 |
| 9.95 | IUPAC digitized pKa | 1 » 0 |
| 10.25 | Baltruschat ChEMBL | 0 » -1 |
| 10.26 | IUPAC digitized pKa | 0 » -1 |
| 10.53 | IUPAC digitized pKa | 0 » -1 |
| 10.54 | IUPAC digitized pKa | 0 » -1 |
| 10.54 | OCHEM | 0 » -1 |
| 10.54 | OCHEM | 0 » -1 |
| 10.61 | Baltruschat ChEMBL | 0 » -1 |
| 10.63 | IUPAC digitized pKa | 0 » -1 |
| 10.63 | QSARToolbox | 0 » -1 |
| 10.64 | AttenGpKa training set | 0 » -1 |
| 10.70 | QSARToolbox | 0 » -1 |
| 10.72 | QSARToolbox | 0 » -1 |
| 10.78 | IUPAC digitized pKa | 0 » -1 |
| 10.79 | QSARToolbox | 0 » -1 |
| 10.79 | IUPAC digitized pKa | 0 » -1 |
| 10.81 | IUPAC digitized pKa | 0 » -1 |
| 10.94 | IUPAC digitized pKa | 0 » -1 |
| 11.46 | IUPAC digitized pKa | 0 » -1 |
| 11.83 | IUPAC digitized pKa | 0 » -1 |