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

Structure

InChI Key NSGQKWOLICRDEV-UHFFFAOYSA-N
Smiles O=C(OCC)CCN(CCC(=O)OCC)CCC=1C=CC=CC1
InChI
InChI=1/C18H27NO4/c1-3-22-17(20)11-14-19(15-12-18(21)23-4-2)13-10-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H27NO4
Molecular Weight 321.19
AlogP 2.44
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 55.84
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 57958-47-1
NORMAN SUSDAT
PubChem 2724140