Molecule ID: mol26
SMILES: NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChI: InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.05 | IUPAC digitized pKa | 1 » 0 |
| 3.05 | AttenGpKa training set | 1 » 0 |
| 3.11 | QSARToolbox | 1 » 0 |
| 3.11 | IUPAC digitized pKa | 1 » 0 |
| 3.17 | IUPAC digitized pKa | 1 » 0 |
| 3.21 | QSARToolbox | 1 » 0 |
| 3.24 | IUPAC digitized pKa | 1 » 0 |
| 3.25 | IUPAC digitized pKa | 1 » 0 |
| 3.38 | OCHEM | 1 » 0 |
| 3.38 | Settimo | 1 » 0 |
| 7.63 | IUPAC digitized pKa | 0 » -1 |
| 7.75 | IUPAC digitized pKa | 0 » -1 |
| 7.75 | AttenGpKa training set | 0 » -1 |
| 7.88 | IUPAC digitized pKa | 0 » -1 |
| 7.88 | OCHEM | 0 » -1 |
| 7.88 | Settimo | 0 » -1 |
| 7.89 | IUPAC digitized pKa | 0 » -1 |
| 7.91 | QSARToolbox | 0 » -1 |
| 7.94 | QSARToolbox | 0 » -1 |
| 7.95 | QSARToolbox | 0 » -1 |
| 7.95 | IUPAC digitized pKa | 0 » -1 |
| 7.98 | IUPAC digitized pKa | 0 » -1 |
| 7.99 | IUPAC digitized pKa | 0 » -1 |
| 8.06 | IUPAC digitized pKa | 0 » -1 |
| 8.06 | QSARToolbox | 0 » -1 |