Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10209764

Structure

InChI Key XQRLXUYZKZXSBN-UHFFFAOYSA-N
Smiles OC1(CCN(Cc2ccccc2)CC1)C#N
InChI
InChI=1S/C13H16N2O/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12/h1-5,16H,6-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16N2O1
Molecular Weight 216.13
AlogP 1.54
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 47.26
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 6094-60-6
NORMAN SUSDAT
PubChem 80189
ChemSpider 72434.0