Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00535408

Structure

InChI Key SSQZBQXJYGNUSC-UHFFFAOYSA-N
Smiles Cc1c[nH]c(=O)cc1N
InChI
InChI=1S/C6H8N2O/c1-4-3-8-6(9)2-5(4)7/h2-3H,1H3,(H3,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N2O1
Molecular Weight 124.06
AlogP 0.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 59.14
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 95306-64-2
NORMAN SUSDAT
PubChem 13295732
ChemSpider 21413769.0