Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7CR2X86CGF
EPA CompTox DTXSID90176687

Structure

InChI Key JYHNHWMZIXPAEL-UHFFFAOYSA-N
Smiles N#CCCC(c1ccccc1)c1ccccc1
InChI
InChI=1S/C16H15N/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15N1
Molecular Weight 221.12
AlogP 4.12
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.79
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 22156-48-5
NORMAN SUSDAT
FDA SRS 7CR2X86CGF
PubChem 89610
ChemSpider 80878.0