Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20378995

Structure

InChI Key MEBVSLLKZSAIGK-UHFFFAOYSA-N
Smiles N#Cc1ccccc1N1CCCCC1
InChI
InChI=1S/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N2
Molecular Weight 186.12
AlogP 2.55
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 27.03
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 72752-52-4
NORMAN SUSDAT
PubChem 2774355
ChemSpider 2054756.0