Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RB4XQ0T71U

Structure

InChI Key DQCAWJLMFJKICG-UHFFFAOYSA-N
Smiles CNCC(O)c1cccc(OC(=O)C(C)(C)C)c1
InChI
InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N1O3
Molecular Weight 251.15
AlogP 1.89
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.56
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 67577-23-5
NORMAN SUSDAT
FDA SRS RB4XQ0T71U