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

Structure

InChI Key SGCJPYYTVBHQGE-UHFFFAOYSA-N
Smiles CCCCCc1ccc(Br)cc1
InChI
InChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15Br1
Molecular Weight 226.04
AlogP 4.18
Number of Rotational Bond 4.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 51554-95-1
NORMAN SUSDAT