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

Structure

InChI Key IJZSFOIZVXCSFP-UHFFFAOYSA-N
Smiles CC(=O)Nc1ccc(Br)cc1C
InChI
InChI=1S/C9H10BrNO/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10Br1N1O1
Molecular Weight 226.99
AlogP 3.37
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 32.59
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 24106-05-6
NORMAN SUSDAT