Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SJ2RN214MK
EPA CompTox DTXSID4073417

Structure

InChI Key AVRQBXVUUXHRMY-UHFFFAOYSA-N
Smiles NC(=O)c1c(F)cccc1F
InChI
InChI=1S/C7H5F2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5F2N1O1
Molecular Weight 157.03
AlogP 1.85
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 44.08
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 18063-03-1
NORMAN SUSDAT
FDA SRS SJ2RN214MK
PubChem 87439
ChemSpider 78873.0