Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 55W3209M28

Structure

InChI Key LXPCOISGJFXEJE-UHFFFAOYSA-N
Smiles CC(Cc1ccccc1)[N+](C)([O-])Cc2ccccc2
InChI
InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21N1O1
Molecular Weight 255.16
AlogP 3.76
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 23.06
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 4075-88-1
NORMAN SUSDAT
FDA SRS 55W3209M28