Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BU9VSF1T3D
EPA CompTox DTXSID30178504

Structure

InChI Key XIUVZQCJSZGEJF-UHFFFAOYSA-N
Smiles OC1(CCN(CCc2ccccc2)CC1)C#N
InChI
InChI=1S/C14H18N2O/c15-12-14(17)7-10-16(11-8-14)9-6-13-4-2-1-3-5-13/h1-5,17H,6-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N2O1
Molecular Weight 230.14
AlogP 1.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 47.26
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 23804-59-3
NORMAN SUSDAT
FDA SRS BU9VSF1T3D
PubChem 32100
ChemSpider 29769.0