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

Structure

InChI Key WIRTWOIWFFCEPB-UHFFFAOYSA-N
Smiles [NH3+]Cc1ccc(F)c(Br)c1
InChI
InChI=1S/C7H7BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Br1F1N1
Molecular Weight 202.97
AlogP 2.05
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 77771-03-0
NORMAN SUSDAT