DISODIUM DIHYDROGEN N,N'-[(3-OXO-(3H)-ISOBENZOFURAN-1-YLIDENE)BIS[(6-HYDROXY-5-METHYL-3,1-PHENYLENE)METHYLENE]]BIS[N-(CARBOXYLATOMETHYL)GLYCINATE]

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key JUNKSPGLLUIKQE-BRPDVVIDSA-N
Smiles [Na+].Cc1cc(cc(CN(CC(O)=O)CC(O)=O)c1O)C(=C/2C=C(C)C(=O)C(=C2)CN(CC(O)=O)CC(O)=O)/c3ccccc3C([O-])=O
InChI
InChI=1S/C32H32N2O12/c1-17-7-19(9-21(30(17)43)11-33(13-25(35)36)14-26(37)38)29(23-5-3-4-6-24(23)32(45)46)20-8-18(2)31(44)22(10-20)12-34(15-27(39)40)16-28(41)42/h3-10,43H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,45,46)/b29-20-

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H32N2O12
Molecular Weight 636.2
AlogP 2.1
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 15.0
Polar Surface Area 230.28
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 94442-10-1
NORMAN SUSDAT
CONTENTS