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

Structure

InChI Key RMPYJRQOSTUDNH-UHFFFAOYSA-N
Smiles O=C(OCC(C)C)C(OC1=CC=C(Cl)C=C1C)C
InChI
InChI=1/C14H19ClO3/c1-9(2)8-17-14(16)11(4)18-13-6-5-12(15)7-10(13)3/h5-7,9,11H,8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19ClO3
Molecular Weight 270.1
AlogP 3.61
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 94159-21-4
NORMAN SUSDAT
PubChem 113440