Molecule ID: mol21615
SMILES: O=C(O)CN(CCN(CC(=O)O)C(Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)O
InChI: InChI=1S/C21H28N4O12/c26-17(27)9-22(10-18(28)29)5-6-24(13-21(34)35)16(8-23(11-19(30)31)12-20(32)33)7-14-1-3-15(4-2-14)25(36)37/h1-4,16H,5-13H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.63 | Baltruschat ChEMBL | -1 » -2 |
| 2.63 | QSARToolbox | -1 » -2 |
| 2.83 | Baltruschat ChEMBL | -1 » -2 |
| 4.46 | Baltruschat ChEMBL | -2 » -3 |
| 8.57 | Baltruschat ChEMBL | -3 » -4 |
| 10.75 | Baltruschat ChEMBL | -4 » -5 |