Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P7C6565WVL
EPA CompTox DTXSID30218919

Structure

InChI Key WEUBIWJPIRTWDF-UHFFFAOYSA-N
Smiles Nc1ccccc1Nc1ccc(Cl)cc1
InChI
InChI=1S/C12H11ClN2/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8,15H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11Cl1N2
Molecular Weight 218.06
AlogP 3.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 38.05
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68817-71-0
NORMAN SUSDAT
FDA SRS P7C6565WVL
PubChem 522323
ChemSpider 232851.0