Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50233841

Structure

InChI Key LGXWAYKZEYBMGW-UHFFFAOYSA-N
Smiles CC(=O)N(c1ccccc1)c1c(N)cccc1Cl
InChI
InChI=1S/C14H13ClN2O/c1-10(18)17(11-6-3-2-4-7-11)14-12(15)8-5-9-13(14)16/h2-9H,16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13Cl1N2O1
Molecular Weight 260.07
AlogP 3.61
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.33
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 84803-51-0
NORMAN SUSDAT
PubChem 5743864
ChemSpider 4675545.0