Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50670439

Structure

InChI Key HJFLUKUOXWTIBQ-UHFFFAOYSA-N
Smiles Oc1cc(=O)[nH]c(Nc2ccc(cc2)C#N)n1
InChI
InChI=1S/C11H8N4O2/c12-6-7-1-3-8(4-2-7)13-11-14-9(16)5-10(17)15-11/h1-5H,(H3,13,14,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8N4O2
Molecular Weight 228.06
AlogP 1.5
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 102.06
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 374067-80-8
NORMAN SUSDAT
PubChem 45486744
ChemSpider 23350986.0