Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3065790

Structure

InChI Key CWESERWNUIUBJU-UHFFFAOYSA-N
Smiles CC1=NN(C(=O)C1)c1c(Cl)cccc1
InChI
InChI=1S/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-5-3-2-4-8(9)11/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9Cl1N2O1
Molecular Weight 208.04
AlogP 2.45
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 32.67
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 14580-22-4
NORMAN SUSDAT
PubChem 84534
ChemSpider 76259.0