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

Structure

InChI Key QPDFDZIXZFNQDJ-UHFFFAOYSA-N
Smiles CCc1cccc(C)c1N2C(C)COC(O)C2=O
InChI
InChI=1S/C14H19NO3/c1-4-11-7-5-6-9(2)12(11)15-10(3)8-18-14(17)13(15)16/h5-7,10,14,17H,4,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19N1O3
Molecular Weight 249.14
AlogP 1.63
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 49.77
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 61520-54-5
NORMAN SUSDAT