Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2068555

Structure

InChI Key OTKGPBKVICJCOU-UHFFFAOYSA-N
Smiles COCCNc1c(C)cccc1C
InChI
InChI=1S/C11H17NO/c1-9-5-4-6-10(2)11(9)12-7-8-13-3/h4-6,12H,7-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N1O1
Molecular Weight 179.13
AlogP 2.36
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 21.26
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 50563-55-8
NORMAN SUSDAT
PubChem 170858
ChemSpider 149377.0