Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60232986

Structure

InChI Key BDYHHBOQBZEHLL-UHFFFAOYSA-N
Smiles Cc1nc2cc(Cl)ccc2n1c1ccccc1
InChI
InChI=1S/C14H11ClN2/c1-10-16-13-9-11(15)7-8-14(13)17(10)12-5-3-2-4-6-12/h2-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl1N2
Molecular Weight 242.06
AlogP 3.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 17.82
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 84100-59-4
NORMAN SUSDAT
PubChem 97024
ChemSpider 87590.0