Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key QYJPSWYYEKYVEJ-OHSCNOFNSA-L
Smiles CC(=O)C=C(C)O[Cu]OC(C)=CC(C)=O
InChI
InChI=1S/2C5H8O2.Cu/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b4-3+;4-3-;

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14Cu1O4
Molecular Weight 261.02
AlogP -0.32
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 80.26
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 13395-16-9
NORMAN SUSDAT