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

Structure

InChI Key XJWVCWQKZQENDS-UHFFFAOYSA-N
Smiles BrCC(C=1C=CC=CC1)C
InChI
InChI=1/C9H11Br/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Br
Molecular Weight 198.0
AlogP 3.19
Number of Rotational Bond 2.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1459-00-3
NORMAN SUSDAT
PubChem 97813