Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30970565

Structure

InChI Key OWODXMXBMHAMRY-UHFFFAOYSA-N
Smiles O1CC1CN(C2=CC=CC(=C2)C)CC
InChI
InChI=1/C12H17NO/c1-3-13(8-12-9-14-12)11-6-4-5-10(2)7-11/h4-7,12H,3,8-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17NO
Molecular Weight 191.13
AlogP 2.22
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 15.77
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 55236-22-1
NORMAN SUSDAT
PubChem 3016947