Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20170976

Structure

InChI Key XOVFORNMFWVHSY-UHFFFAOYSA-N
Smiles CN(CC(=O)N1CCOCC1)Cc1c(N)cccc1Cl
InChI
InChI=1S/C14H20ClN3O2/c1-17(9-11-12(15)3-2-4-13(11)16)10-14(19)18-5-7-20-8-6-18/h2-4H,5-10,16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20Cl1N3O2
Molecular Weight 297.12
AlogP 1.21
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 58.8
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 18053-44-6
NORMAN SUSDAT
PubChem 87435
ChemSpider 78704.0