Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8041458

Structure

InChI Key UAFIMNGKLCAYCN-UHFFFAOYSA-N
Smiles OCn1nnc2ccccc2c1=O
InChI
InChI=1S/C8H7N3O2/c12-5-11-8(13)6-3-1-2-4-7(6)9-10-11/h1-4,12H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N3O2
Molecular Weight 177.05
AlogP -0.26
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 68.01
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 24310-40-5
NORMAN SUSDAT
PubChem 90461
ChemSpider 81674.0