Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80197083

Structure

InChI Key BPPZXJZYCOETDA-UHFFFAOYSA-N
Smiles OC1CCN(Cc2ccccc2)CC1
InChI
InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N1O1
Molecular Weight 191.13
AlogP 1.64
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.47
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 4727-72-4
NORMAN SUSDAT
PubChem 78461
ChemSpider 70826.0