Molecule ID: mol5345
SMILES: NCC(N)C(=O)O
InChI: InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.23 | IUPAC digitized pKa | 2 » 1 |
| 1.23 | AttenGpKa training set | 2 » 1 |
| 1.23 | QSARToolbox | 2 » 1 |
| 1.30 | IUPAC digitized pKa | 2 » 1 |
| 1.33 | IUPAC digitized pKa | 2 » 1 |
| 1.33 | QSARToolbox | 2 » 1 |
| 4.69 | QSARToolbox | 2 » 1 |
| 6.69 | AttenGpKa training set | 1 » 0 |
| 6.73 | IUPAC digitized pKa | 1 » 0 |
| 6.79 | IUPAC digitized pKa | 1 » 0 |
| 6.80 | IUPAC digitized pKa | 1 » 0 |
| 6.80 | QSARToolbox | 1 » 0 |
| 9.50 | QSARToolbox | 0 » -1 |
| 9.51 | IUPAC digitized pKa | 0 » -1 |
| 9.56 | IUPAC digitized pKa | 0 » -1 |
| 9.60 | IUPAC digitized pKa | 0 » -1 |
| 9.60 | QSARToolbox | 0 » -1 |