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

Structure

InChI Key WBWPSANNFOGIFF-UHFFFAOYSA-N
Smiles N#Cc1ccc2cc(C#N)c3ccccc3c2c1
InChI
InChI=1S/C16H8N2/c17-9-11-5-6-12-8-13(10-18)14-3-1-2-4-15(14)16(12)7-11/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H8N2
Molecular Weight 228.07
AlogP 3.74
Hydrogen Bond Acceptor 2.0
Polar Surface Area 47.58
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 7473-70-3
NORMAN SUSDAT