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

Structure

InChI Key RIVNCZOVJBGLIT-UHFFFAOYSA-N
Smiles COC(=O)c1c(C)c(N)c(Br)cc1Br
InChI
InChI=1S/C9H9Br2NO2/c1-4-7(9(13)14-2)5(10)3-6(11)8(4)12/h3H,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Br2N1O2
Molecular Weight 320.9
AlogP 2.89
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 52.32
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 119916-05-1
NORMAN SUSDAT
PubChem 18974481