Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0NM31M53PW
EPA CompTox DTXSID70896997

Structure

InChI Key TWUSDDMONZULSC-UHFFFAOYSA-N
Smiles COc1ccc(OC)c(c1)C(O)C(C)NC(C)(C)C
InChI
InChI=1S/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H25N1O3
Molecular Weight 267.18
AlogP 2.51
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 50.72
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 2922-20-5
NORMAN SUSDAT
FDA SRS 0NM31M53PW
PubChem 18026
ChemSpider 17030.0