Molecule ID: mol37956
SMILES: COc1cc(C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC
InChI: InChI=1S/C18H23N3O12/c1-32-13-3-10(11(21(30)31)4-14(13)33-2)12(20(8-17(26)27)9-18(28)29)5-19(6-15(22)23)7-16(24)25/h3-4,12H,5-9H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.70 | QSARToolbox | -2 » -3 |
| 8.30 | QSARToolbox | -3 » -4 |