Molecule ID: mol5375
SMILES: NCC(=O)NCC(=O)O
InChI: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.97 | IUPAC digitized pKa | 1 » 0 |
| 3.01 | IUPAC digitized pKa | 1 » 0 |
| 3.04 | QSARToolbox | 1 » 0 |
| 3.08 | QSARToolbox | 1 » 0 |
| 3.08 | IUPAC digitized pKa | 1 » 0 |
| 3.08 | IUPAC digitized pKa | 1 » 0 |
| 3.09 | IUPAC digitized pKa | 1 » 0 |
| 3.09 | IUPAC digitized pKa | 1 » 0 |
| 3.12 | QSARToolbox | 1 » 0 |
| 3.13 | IUPAC digitized pKa | 1 » 0 |
| 3.14 | IUPAC digitized pKa | 1 » 0 |
| 3.14 | AttenGpKa training set | 1 » 0 |
| 3.14 | QSARToolbox | 1 » 0 |
| 3.14 | QSARToolbox | 1 » 0 |
| 3.14 | IUPAC digitized pKa | 1 » 0 |
| 3.14 | IUPAC digitized pKa | 1 » 0 |
| 3.14 | IUPAC digitized pKa | 1 » 0 |
| 3.14 | IUPAC digitized pKa | 1 » 0 |
| 3.15 | IUPAC digitized pKa | 1 » 0 |
| 3.15 | IUPAC digitized pKa | 1 » 0 |
| 3.15 | IUPAC digitized pKa | 1 » 0 |
| 3.15 | IUPAC digitized pKa | 1 » 0 |
| 3.15 | IUPAC digitized pKa | 1 » 0 |
| 3.15 | IUPAC digitized pKa | 1 » 0 |
| 3.15 | QSARToolbox | 1 » 0 |
| 3.15 | QSARToolbox | 1 » 0 |
| 3.15 | QSARToolbox | 1 » 0 |
| 3.15 | QSARToolbox | 1 » 0 |
| 3.15 | IUPAC digitized pKa | 1 » 0 |
| 3.16 | IUPAC digitized pKa | 1 » 0 |
| 3.16 | IUPAC digitized pKa | 1 » 0 |
| 3.16 | QSARToolbox | 1 » 0 |
| 3.16 | QSARToolbox | 1 » 0 |
| 3.17 | IUPAC digitized pKa | 1 » 0 |
| 3.19 | IUPAC digitized pKa | 1 » 0 |
| 3.19 | IUPAC digitized pKa | 1 » 0 |
| 3.19 | IUPAC digitized pKa | 1 » 0 |
| 3.19 | IUPAC digitized pKa | 1 » 0 |
| 3.19 | IUPAC digitized pKa | 1 » 0 |
| 3.20 | IUPAC digitized pKa | 1 » 0 |
| 3.20 | IUPAC digitized pKa | 1 » 0 |
| 3.20 | IUPAC digitized pKa | 1 » 0 |
| 3.20 | QSARToolbox | 1 » 0 |
| 3.20 | QSARToolbox | 1 » 0 |
| 3.20 | IUPAC digitized pKa | 1 » 0 |
| 3.21 | IUPAC digitized pKa | 1 » 0 |
| 3.21 | IUPAC digitized pKa | 1 » 0 |
| 3.22 | IUPAC digitized pKa | 1 » 0 |
| 3.22 | QSARToolbox | 1 » 0 |
| 3.23 | IUPAC digitized pKa | 1 » 0 |
| 3.27 | QSARToolbox | 1 » 0 |
| 3.27 | IUPAC digitized pKa | 1 » 0 |
| 3.29 | IUPAC digitized pKa | 1 » 0 |
| 3.33 | QSARToolbox | 1 » 0 |
| 3.46 | AttenGpKa training set | 1 » 0 |
| 6.16 | QSARToolbox | 0 » -1 |
| 7.50 | IUPAC digitized pKa | 0 » -1 |
| 7.50 | QSARToolbox | 0 » -1 |
| 7.67 | IUPAC digitized pKa | 0 » -1 |
| 7.86 | IUPAC digitized pKa | 0 » -1 |
| 7.86 | QSARToolbox | 0 » -1 |
| 7.92 | IUPAC digitized pKa | 0 » -1 |
| 7.95 | IUPAC digitized pKa | 0 » -1 |
| 7.97 | QSARToolbox | 0 » -1 |
| 7.97 | IUPAC digitized pKa | 0 » -1 |
| 7.99 | QSARToolbox | 0 » -1 |
| 8.01 | IUPAC digitized pKa | 0 » -1 |
| 8.01 | QSARToolbox | 0 » -1 |
| 8.04 | IUPAC digitized pKa | 0 » -1 |
| 8.04 | IUPAC digitized pKa | 0 » -1 |
| 8.07 | QSARToolbox | 0 » -1 |
| 8.09 | IUPAC digitized pKa | 0 » -1 |
| 8.10 | IUPAC digitized pKa | 0 » -1 |
| 8.11 | IUPAC digitized pKa | 0 » -1 |
| 8.12 | IUPAC digitized pKa | 0 » -1 |
| 8.13 | IUPAC digitized pKa | 0 » -1 |
| 8.15 | IUPAC digitized pKa | 0 » -1 |
| 8.16 | IUPAC digitized pKa | 0 » -1 |
| 8.16 | IUPAC digitized pKa | 0 » -1 |
| 8.16 | AttenGpKa training set | 0 » -1 |
| 8.17 | IUPAC digitized pKa | 0 » -1 |
| 8.17 | QSARToolbox | 0 » -1 |
| 8.18 | IUPAC digitized pKa | 0 » -1 |
| 8.20 | IUPAC digitized pKa | 0 » -1 |
| 8.21 | IUPAC digitized pKa | 0 » -1 |
| 8.22 | IUPAC digitized pKa | 0 » -1 |
| 8.23 | QSARToolbox | 0 » -1 |
| 8.23 | IUPAC digitized pKa | 0 » -1 |
| 8.25 | IUPAC digitized pKa | 0 » -1 |
| 8.25 | QSARToolbox | 0 » -1 |
| 8.25 | IUPAC digitized pKa | 0 » -1 |
| 8.26 | QSARToolbox | 0 » -1 |
| 8.27 | IUPAC digitized pKa | 0 » -1 |
| 8.27 | QSARToolbox | 0 » -1 |
| 8.27 | QSARToolbox | 0 » -1 |
| 8.28 | QSARToolbox | 0 » -1 |
| 8.30 | IUPAC digitized pKa | 0 » -1 |
| 8.31 | Datawarrior | 0 » -1 |
| 8.31 | OCHEM | 0 » -1 |
| 8.31 | QSARToolbox | 0 » -1 |
| 8.31 | QSARToolbox | 0 » -1 |
| 8.33 | IUPAC digitized pKa | 0 » -1 |
| 8.37 | QSARToolbox | 0 » -1 |
| 8.40 | QSARToolbox | 0 » -1 |
| 8.40 | IUPAC digitized pKa | 0 » -1 |
| 8.46 | IUPAC digitized pKa | 0 » -1 |
| 8.59 | IUPAC digitized pKa | 0 » -1 |
| 8.64 | IUPAC digitized pKa | 0 » -1 |
| 8.71 | IUPAC digitized pKa | 0 » -1 |
| 8.84 | IUPAC digitized pKa | 0 » -1 |
| 8.89 | IUPAC digitized pKa | 0 » -1 |
| 8.94 | IUPAC digitized pKa | 0 » -1 |
| 10.85 | QSARToolbox | -1 » -2 |