Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20987980

Structure

InChI Key YRPYUECFYIYBGG-UHFFFAOYSA-N
Smiles ClC1=CC=C(N)C(=C1)NC=2C=CC=CC2
InChI
InChI=1/C12H11ClN2/c13-9-6-7-11(14)12(8-9)15-10-4-2-1-3-5-10/h1-8,15H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11ClN2
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 68406-47-3
NORMAN SUSDAT
PubChem 526554