Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60917665

Structure

InChI Key DARQRNNQPWWWJT-UHFFFAOYSA-N
Smiles N#CC(C(=O)C)C=1C(F)=CC=CC1Cl
InChI
InChI=1/C10H7ClFNO/c1-6(14)7(5-13)10-8(11)3-2-4-9(10)12/h2-4,7H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7ClFNO
Molecular Weight 211.02
AlogP 2.68
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 40.86
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 93839-17-9
NORMAN SUSDAT
PubChem 3022525