Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y8MA5G8500
EPA CompTox DTXSID40185183

Structure

InChI Key WMQNOYVVLMIZDV-UHFFFAOYSA-N
Smiles Clc1ccc2c(CCc3cccnc3C2=O)c1
InChI
InChI=1S/C14H10ClNO/c15-11-5-6-12-10(8-11)4-3-9-2-1-7-16-13(9)14(12)17/h1-2,5-8H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10Cl1N1O1
Molecular Weight 243.05
AlogP 3.06
Hydrogen Bond Acceptor 2.0
Polar Surface Area 29.96
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 31251-41-9
NORMAN SUSDAT
FDA SRS Y8MA5G8500
PubChem 9816260
ChemSpider 7992010.0