Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HVE5C4NUG8
EPA CompTox DTXSID00202067

Structure

InChI Key GMDPPHXPURQLKC-UHFFFAOYSA-N
Smiles CCOC(=O)N1CCC(CC1)Nc1c(cc(Cl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C14H18ClN3O4/c1-2-22-14(19)17-7-5-11(6-8-17)16-12-4-3-10(15)9-13(12)18(20)21/h3-4,9,11,16H,2,5-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18Cl1N3O4
Molecular Weight 327.1
AlogP 3.28
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 84.71
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 53786-44-0
NORMAN SUSDAT
FDA SRS HVE5C4NUG8
PubChem 104608
ChemSpider 94441.0