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

Structure

InChI Key HCFRWBBJISAZNK-UHFFFAOYSA-N
Smiles OC1CCC(CC1)C(O)=O
InChI
InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O3
Molecular Weight 144.08
AlogP 0.62
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 17419-81-7
NORMAN SUSDAT