Molecule ID: mol37957

SMILES: COc1cc(C(COCCN(CC(=O)O)CC(=O)O)OCCN(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC

InChI: InChI=1S/C22H31N3O14/c1-36-16-7-14(15(25(34)35)8-17(16)37-2)18(39-6-4-24(11-21(30)31)12-22(32)33)13-38-5-3-23(9-19(26)27)10-20(28)29/h7-8,18H,3-6,9-13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.60 QSARToolbox -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization