Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90199831

Structure

InChI Key MIIPQGGYCFVDAI-UHFFFAOYSA-N
Smiles CC(=O)Nc1cc(N)c(Cl)cc1
InChI
InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1N2O1
Molecular Weight 184.04
AlogP 2.53
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 58.61
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 51867-83-5
NORMAN SUSDAT
PubChem 103996
ChemSpider 93890.0