Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90868858

Structure

InChI Key YFGJRQXFOUTWBF-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=CC=CC1NCC(CC)CCCC
InChI
InChI=1/C14H22N2O2/c1-3-5-8-12(4-2)11-15-13-9-6-7-10-14(13)16(17)18/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H23N2O2
Molecular Weight 250.17
AlogP 4.22
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 55.17
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 85117-98-2
NORMAN SUSDAT
PubChem 163440