Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20176711

Structure

InChI Key GUMFWXBSFOHZDC-UHFFFAOYSA-N
Smiles CNC(=O)Nc1ccc(C)c(Cl)c1
InChI
InChI=1S/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Cl1N2O1
Molecular Weight 198.06
AlogP 2.6
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 44.62
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 22175-22-0
NORMAN SUSDAT
PubChem 30967
ChemSpider 28730.0