Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 56DW142LLX
EPA CompTox DTXSID50201343

Structure

InChI Key NLXGCQIEVZYDRS-UHFFFAOYSA-N
Smiles Clc1ccc(Cc2n[nH]c(=O)c3c2cccc3)cc1
InChI
InChI=1S/C15H11ClN2O/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(19)18-17-14/h1-8H,9H2,(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11Cl1N2O1
Molecular Weight 270.06
AlogP 3.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.01
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 53242-88-9
NORMAN SUSDAT
FDA SRS 56DW142LLX
PubChem 104452
ChemSpider 94297.0