Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60234329

Structure

InChI Key MSQBUHCLFYFIGC-UHFFFAOYSA-N
Smiles N#CCCOC1=CC=C(F)C=C1
InChI
InChI=1/C9H8FNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8FNO
Molecular Weight 165.06
AlogP 2.12
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 33.02
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 85169-02-4
NORMAN SUSDAT
PubChem 3020475