Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R376M3LQX4
EPA CompTox DTXSID20170471

Structure

InChI Key WOWMEMNXULCAKT-UHFFFAOYSA-N
Smiles CN1c2c(cc(Cl)cc2)C(=NCC1=O)C1CCCCC1
InChI
InChI=1S/C16H19ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19Cl1N2O1
Molecular Weight 290.12
AlogP 3.69
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 32.67
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 1784-78-7
NORMAN SUSDAT
FDA SRS R376M3LQX4
PubChem 74511
ChemSpider 67092.0