Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 65KX32U6WT
EPA CompTox DTXSID20201491

Structure

InChI Key MAKQREKUUHPPIS-UHFFFAOYSA-N
Smiles Nc1c(cnn1c1ccccc1)C#N
InChI
InChI=1S/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8N4
Molecular Weight 184.07
AlogP 1.33
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 67.63
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5334-43-0
NORMAN SUSDAT
FDA SRS 65KX32U6WT
PubChem 79256
ChemSpider 71581.0