Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50234191

Structure

InChI Key XFNITYDLAJLCMW-UHFFFAOYSA-N
Smiles O=C(N)CNC1=CC=C(F)C=C1
InChI
InChI=1/C8H9FN2O/c9-6-1-3-7(4-2-6)11-5-8(10)12/h1-4,11H,5H2,(H2,10,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9FN2O
Molecular Weight 168.07
AlogP 1.77
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 56.11
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 85098-68-6
NORMAN SUSDAT
PubChem 3020331