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

Structure

InChI Key KNYGUQLVFSPVRI-UHFFFAOYSA-N
Smiles Fc1ccc(cc1)C(=O)c1cc(I)ccc1Cl
InChI
InChI=1S/C13H7ClFIO/c14-12-6-5-10(16)7-11(12)13(17)8-1-3-9(15)4-2-8/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H7Cl1F1I1O1
Molecular Weight 359.92
AlogP 4.31
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 915095-86-2
NORMAN SUSDAT
PubChem 15941366
ChemSpider 13084040.0