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

Structure

InChI Key VLBZAQJMGULJIU-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)C(=O)NCOCCC#N
InChI
InChI=1S/C11H11ClN2O2/c12-10-4-2-9(3-5-10)11(15)14-8-16-7-1-6-13/h2-5H,1,7-8H2,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11Cl1N2O2
Molecular Weight 238.05
AlogP 1.96
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 62.12
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 84527-51-5
NORMAN SUSDAT