Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40160854

Structure

InChI Key CSGBRIWXMBIKEM-UHFFFAOYSA-N
Smiles CCOc1c(O)ccc(c1)C(=O)N(CC)CC
InChI
InChI=1S/C13H19NO3/c1-4-14(5-2)13(16)10-7-8-11(15)12(9-10)17-6-3/h7-9,15H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19N1O3
Molecular Weight 237.14
AlogP 2.27
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 49.77
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 13898-68-5
NORMAN SUSDAT
PubChem 26324
ChemSpider 24526.0