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

Structure

InChI Key KEYYFWXKFRRLOZ-UHFFFAOYSA-N
Smiles Cc1cc(Br)cc(C(N)=O)c1O
InChI
InChI=1S/C8H8BrNO2/c1-4-2-5(9)3-6(7(4)11)8(10)12/h2-3,11H,1H3,(H2,10,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Br1N1O2
Molecular Weight 228.97
AlogP 2.35
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 64.31
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 40912-73-0
NORMAN SUSDAT