Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70343794

Structure

InChI Key MPSNEAHFGOEKBI-UHFFFAOYSA-N
Smiles COC(=O)C1=CCC2CCC1N2C
InChI
InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N1O2
Molecular Weight 181.11
AlogP 0.95
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 29.54
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 43021-26-7
NORMAN SUSDAT
PubChem 592280
ChemSpider 514875.0