Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6065139

Structure

InChI Key LWPWICQRCLMVST-VHEBQXMUSA-N
Smiles CCCCc1ccc(cc1)[N+](=O)[N-]c1ccc(OC)cc1
InChI
InChI=1S/C17H20N2O2/c1-3-4-5-14-6-10-16(11-7-14)19(20)18-15-8-12-17(21-2)13-9-15/h6-13H,3-5H2,1-2H3/b19-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20N2O2
Molecular Weight 284.15
AlogP 4.96
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 47.66
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 11106-54-0
NORMAN SUSDAT
PubChem 82771
ChemSpider 21159929.0