Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30891569

Structure

InChI Key IGIBHEMNRYAZQH-UHFFFAOYSA-N
Smiles Clc1cccc(c1)N1CCN(CC1)C=O
InChI
InChI=1S/C11H13ClN2O/c12-10-2-1-3-11(8-10)14-6-4-13(9-15)5-7-14/h1-3,8-9H,4-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13Cl1N2O1
Molecular Weight 224.07
AlogP 1.62
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 23.55
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 20011-14-7
NORMAN SUSDAT
PubChem 11264593
ChemSpider 9439605.0