Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2072966

Structure

InChI Key MAHVJLZBFMCXCD-UHFFFAOYSA-N
Smiles Clc1ccc(CCCc2ncccc2)cc1
InChI
InChI=1S/C14H14ClN/c15-13-9-7-12(8-10-13)4-3-6-14-5-1-2-11-16-14/h1-2,5,7-11H,3-4,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14Cl1N1
Molecular Weight 231.08
AlogP 3.91
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 12.89
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 94022-31-8
NORMAN SUSDAT
PubChem 163625
ChemSpider 143522.0