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

Structure

InChI Key RMXGTMRDXKUUDJ-UHFFFAOYSA-N
Smiles COC(=O)c1ccccc1-c1ccc(CBr)cc1
InChI
InChI=1S/C15H13BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12/h2-9H,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13Br1O2
Molecular Weight 304.01
AlogP 4.04
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 114772-38-2
NORMAN SUSDAT
PubChem 11012181
ChemSpider 9187367.0