Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00968752

Structure

InChI Key BTKAMSWFNMGLGM-DZGCQCFKSA-N
Smiles [H][C@]1(N)C=CCC[C@@]1(C(=O)OCC)C1=CC=CC=C1
InChI
InChI=1S/C15H19NO2/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h3-6,8-10,13H,2,7,11,16H2,1H3/t13-,15+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H19N1O2
Molecular Weight 245.14
AlogP 2.16
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 52.32
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 53948-51-9
NORMAN SUSDAT
PubChem 162256514
ChemSpider 454879.0