Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8052190

Structure

InChI Key UIHGITHJVWASPE-UHFFFAOYSA-N
Smiles CC(CCc1ccccc1)CC#N
InChI
InChI=1S/C12H15N/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,11H,7-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N1
Molecular Weight 173.12
AlogP 3.17
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.79
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 54089-83-7
NORMAN SUSDAT
PubChem 103875
ChemSpider 93784.0