Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30469101

Structure

InChI Key DCTSCCYMGLMYKY-UHFFFAOYSA-N
Smiles NC1=CC=C(C=C1)C1=NC(=O)ON1
InChI
InChI=1S/C8H7N3O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,9H2,(H,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N3O2
Molecular Weight 177.05
AlogP 0.61
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 84.91
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 864680-71-7
NORMAN SUSDAT
PubChem 11593525
ChemSpider 9768285.0