Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90716123

Structure

InChI Key IDJJHEIUIYGFDX-UHFFFAOYSA-N
Smiles COC1CCC2(CC1)NC(=O)C(=C2O)c1cc(C)ccc1C
InChI
InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23N1O3
Molecular Weight 301.17
AlogP 3.87
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 62.05
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 203312-38-3
NORMAN SUSDAT
PubChem 54708610
ChemSpider 23350261.0