Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4064395

Structure

InChI Key RSAUOQFEFINEDM-UHFFFAOYSA-N
Smiles N#Cc1ccc(Oc2ccc(cc2)C#N)cc1
InChI
InChI=1S/C14H8N2O/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8N2O1
Molecular Weight 220.06
AlogP 3.22
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 56.81
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 6508-04-9
NORMAN SUSDAT
PubChem 81004
ChemSpider 16788386.0