Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60940014

Structure

InChI Key LPYBXVBBYFEGEL-UHFFFAOYSA-N
Smiles OC1=CC(=NN2C=NN=C12)C=3C=CC=CC3
InChI
InChI=1/C11H8N4O/c16-10-6-9(8-4-2-1-3-5-8)14-15-7-12-13-11(10)15/h1-7,16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8N4O
Molecular Weight 212.07
AlogP 1.5
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 63.31
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 18591-71-4
NORMAN SUSDAT