Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VYS674ML5E
EPA CompTox DTXSID80192871

Structure

InChI Key GMPGAPATPBXNSX-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC=C(C=C1)C=2C=CC(F)=CC2
InChI
InChI=1/C12H8FNO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9FNO2
Molecular Weight 217.05
AlogP 3.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 398-24-3
NORMAN SUSDAT
FDA SRS VYS674ML5E
PubChem 96413