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

Structure

InChI Key KXYCNEIORCQEFU-UHFFFAOYSA-N
Smiles CCC1OC=C(CO)C1=O
InChI
InChI=1S/C7H10O3/c1-2-6-7(9)5(3-8)4-10-6/h4,6,8H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O3
Molecular Weight 142.06
AlogP 0.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 110516-60-4
NORMAN SUSDAT