Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 18TH6NY90J
EPA CompTox DTXSID3041619

Structure

InChI Key CJPQIRJHIZUAQP-UHFFFAOYSA-N
Smiles O=C(N(c1c(cccc1C)C)C(C(=O)OC)C)Cc2ccccc2
InChI
InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23N1O3
Molecular Weight 325.17
AlogP 3.44
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 46.61
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 71626-11-4
NORMAN SUSDAT
FDA SRS 18TH6NY90J
PubChem 51369
ChemSpider 46525.0