Molecule ID: mol11096
SMILES: O=C(O)CCN(CCC(=O)O)CCC(=O)O
InChI: InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.67 | IUPAC digitized pKa | 0 » -1 |
| 3.67 | AttenGpKa training set | 0 » -1 |
| 3.67 | QSARToolbox | 0 » -1 |
| 4.24 | QSARToolbox | 0 » -1 |
| 4.24 | AttenGpKa training set | 0 » -1 |
| 4.24 | IUPAC digitized pKa | 1 » 0 |
| 9.30 | IUPAC digitized pKa | -2 » -3 |
| 9.30 | AttenGpKa training set | -2 » -3 |