Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2QRD56Y64F
EPA CompTox DTXSID00215132

Structure

InChI Key OBHKONRNYCDRKM-UHFFFAOYSA-N
Smiles Clc1c2ccccc2nc(n1)c1ccccc1
InChI
InChI=1S/C14H9ClN2/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9Cl1N2
Molecular Weight 240.05
AlogP 3.95
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 25.78
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 6484-25-9
NORMAN SUSDAT
FDA SRS 2QRD56Y64F
PubChem 80977
ChemSpider 73062.0