CYCLOHEXANONE, 2,6-BIS[(4-AZIDOPHENYL)METHYLENE]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1066574

Structure

InChI Key UZNOMHUYXSAUPB-UHFFFAOYSA-N
Smiles [N-]=[N+]=Nc1ccc(/C=C/2CCC/C(=Cc3ccc(cc3)N=[N+]=[N-])/C2=O)cc1
InChI
InChI=1S/C20H16N6O/c21-25-23-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)27)13-15-6-10-19(11-7-15)24-26-22/h4-13H,1-3H2/b16-12+,17-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H16N6O1
Molecular Weight 356.14
AlogP 6.79
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 114.59
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 20237-98-3
NORMAN SUSDAT
PubChem 89294
ChemSpider 80582.0
CONTENTS