Molecule ID: mol11419
SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI: InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.43 | QSARToolbox | 1 » 0 |
| 1.29 | AttenGpKa training set | 1 » 0 |
| 1.55 | QSARToolbox | 1 » 0 |
| 1.70 | QSARToolbox | 1 » 0 |
| 1.99 | IUPAC digitized pKa | 2 » 1 |
| 2.00 | IUPAC digitized pKa | 2 » 1 |
| 2.02 | IUPAC digitized pKa | 2 » 1 |
| 2.12 | AttenGpKa training set | -1 » -2 |
| 2.13 | QSARToolbox | -1 » -2 |
| 2.20 | IUPAC digitized pKa | -1 » -2 |
| 2.51 | QSARToolbox | 0 » -1 |
| 2.60 | IUPAC digitized pKa | 0 » -1 |
| 2.66 | IUPAC digitized pKa | 0 » -1 |
| 2.67 | IUPAC digitized pKa | 0 » -1 |
| 2.67 | IUPAC digitized pKa | 0 » -1 |
| 2.67 | IUPAC digitized pKa | 0 » -1 |
| 2.70 | IUPAC digitized pKa | 0 » -1 |
| 2.93 | AttenGpKa training set | 0 » -1 |
| 5.98 | IUPAC digitized pKa | -2 » -3 |
| 6.00 | IUPAC digitized pKa | -2 » -3 |
| 6.07 | IUPAC digitized pKa | -2 » -3 |
| 6.14 | IUPAC digitized pKa | -2 » -3 |
| 6.16 | IUPAC digitized pKa | -2 » -3 |
| 6.16 | IUPAC digitized pKa | -2 » -3 |
| 6.21 | IUPAC digitized pKa | -2 » -3 |
| 6.24 | QSARToolbox | -2 » -3 |
| 6.42 | AttenGpKa training set | -2 » -3 |
| 7.00 | QSARToolbox | -2 » -3 |
| 9.04 | QSARToolbox | -3 » -4 |
| 9.91 | IUPAC digitized pKa | -3 » -4 |
| 10.12 | IUPAC digitized pKa | -3 » -4 |
| 10.12 | IUPAC digitized pKa | -3 » -4 |
| 10.23 | IUPAC digitized pKa | -3 » -4 |
| 10.26 | IUPAC digitized pKa | -3 » -4 |
| 10.26 | IUPAC digitized pKa | -3 » -4 |
| 10.31 | IUPAC digitized pKa | -3 » -4 |
| 10.75 | AttenGpKa training set | -3 » -4 |
| 10.88 | QSARToolbox | -3 » -4 |