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

Structure

InChI Key XUFXKBJMCRJATM-FMIVXFBMSA-N
Smiles COC1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O2
Molecular Weight 238.1
AlogP 3.59
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 959-33-1
NORMAN SUSDAT
PubChem 641819
ChemSpider 86241.0