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

Structure

InChI Key FZVLRBPIBXTWKY-WMZJFQQLSA-N
Smiles N#CC(=CC1=CC(OC)=C(Br)C(OC)=C1)COC
InChI
InChI=1/C13H14BrNO3/c1-16-8-10(7-15)4-9-5-11(17-2)13(14)12(6-9)18-3/h4-6H,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14BrNO3
Molecular Weight 311.02
AlogP 3.02
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 51.48
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 56518-39-9
NORMAN SUSDAT
PubChem 6436615