Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID101005024

Structure

InChI Key KGBFLLOSBDSYPN-UHFFFAOYSA-N
Smiles N#CC(C(=O)OC)(C1=CCCCC1)CC
InChI
InChI=1/C12H17NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h7H,3-6,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17NO2
Molecular Weight 207.13
AlogP 2.58
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 50.09
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 84714-19-2
NORMAN SUSDAT
PubChem 3020101