Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50201464

Structure

InChI Key KRBRYJLBILJHAS-UHFFFAOYSA-N
Smiles Nc1c(Cl)ccc(c1)C#N
InChI
InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1N2
Molecular Weight 152.01
AlogP 1.79
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 49.81
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 53312-79-1
NORMAN SUSDAT
PubChem 104464
ChemSpider 94309.0