Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8904DO502T
EPA CompTox DTXSID00177988

Structure

InChI Key APZYKUZPJCQGPP-UHFFFAOYSA-N
Smiles O=C(CCCCc1cc2c(OCO2)cc1)N1CCCCC1
InChI
InChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H23N1O3
Molecular Weight 289.17
AlogP 3.14
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 38.77
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 23434-88-0
NORMAN SUSDAT
FDA SRS 8904DO502T
PubChem 581676
ChemSpider 505596.0