2-(4-CARBOXYSTYRYL)-5-NITRO-1-VINYLIMIDAZOLE

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

Structure

InChI Key RBNZISNWCHORNF-VMPITWQZSA-N
Smiles OC(=O)c1ccc(cc1)/C=C/c2ncc(n2C=C)[N+]([O-])=O
InChI
InChI=1S/C14H11N3O4/c1-2-16-12(15-9-13(16)17(20)21)8-5-10-3-6-11(7-4-10)14(18)19/h2-9H,1H2,(H,18,19)/b8-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11N3O4
Molecular Weight 285.07
AlogP 2.76
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 98.26
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 30529-16-9
NORMAN SUSDAT
CONTENTS