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

Structure

InChI Key FNKKDQKBNWQMMW-UHFFFAOYSA-N
Smiles Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChI
InChI=1S/C14H11ClO2/c1-10-2-8-13(9-3-10)17-14(16)11-4-6-12(15)7-5-11/h2-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl1O2
Molecular Weight 246.04
AlogP 3.87
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 15024-10-9
NORMAN SUSDAT
PubChem 223462
ChemSpider 194089.0