Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5070579

Structure

InChI Key RRWSDYNYJQHNKL-UHFFFAOYSA-N
Smiles NC(=NN/C=C/1C=CC=CC1=O)N
InChI
InChI=1S/C8H10N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-5,11H,(H4,9,10,12)/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N4O1
Molecular Weight 178.09
AlogP -0.45
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 91.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67763-12-6
NORMAN SUSDAT
ChemSpider 4588609.0