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

Structure

InChI Key TVUZOWCUYWPFPN-UHFFFAOYSA-N
Smiles COC(=O)CCc1ccc(O)c(c1)C(C)(C)C
InChI
InChI=1S/C14H20O3/c1-14(2,3)11-9-10(5-7-12(11)15)6-8-13(16)17-4/h5,7,9,15H,6,8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O3
Molecular Weight 236.14
AlogP 2.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 36837-50-0
NORMAN SUSDAT