Molecule ID: mol21616
SMILES: CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O
InChI: InChI=1S/C22H30N4O12/c1-14(7-23(9-18(27)28)10-19(29)30)24(11-20(31)32)8-17(25(12-21(33)34)13-22(35)36)6-15-2-4-16(5-3-15)26(37)38/h2-5,14,17H,6-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.33 | QSARToolbox | 0 » -1 |
| 2.33 | Baltruschat ChEMBL | 0 » -1 |
| 3.19 | Baltruschat ChEMBL | -1 » -2 |
| 4.61 | Baltruschat ChEMBL | -2 » -3 |
| 9.07 | Baltruschat ChEMBL | -4 » -5 |
| 11.46 | Baltruschat ChEMBL | -4 » -5 |