Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K6ISU242LN
EPA CompTox DTXSID30185899

Structure

InChI Key CCMRFUCSFRRPNT-UHFFFAOYSA-N
Smiles N#Cc1ccc(cc1)c1ncccc1
InChI
InChI=1S/C12H8N2/c13-9-10-4-6-11(7-5-10)12-3-1-2-8-14-12/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8N2
Molecular Weight 180.07
AlogP 2.62
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 36.68
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 32111-34-5
NORMAN SUSDAT
FDA SRS K6ISU242LN
PubChem 1515238
ChemSpider 1246636.0