Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2089CR1AQN
EPA CompTox DTXSID00212626

Structure

InChI Key CMWCQQUYLPYOMY-UHFFFAOYSA-N
Smiles Cc1c(CCCl)c(=O)n2CCCCc2n1
InChI
InChI=1S/C11H15ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15Cl1N2O1
Molecular Weight 226.09
AlogP 1.67
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 34.89
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 63234-80-0
NORMAN SUSDAT
FDA SRS 2089CR1AQN
PubChem 2763079
ChemSpider 120672.0