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

Structure

InChI Key ORIQLMBUPMABDV-UHFFFAOYSA-N
Smiles Clc1ccc(cn1)C#N
InChI
InChI=1S/C6H3ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Cl1N2
Molecular Weight 138.0
AlogP 1.61
Hydrogen Bond Acceptor 2.0
Polar Surface Area 36.68
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 33252-28-7
NORMAN SUSDAT