Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10177818

Structure

InChI Key YMCCESRRJOSHKR-UHFFFAOYSA-N
Smiles NC(=O)c1c(CC(=O)O)[nH]nc1N
InChI
InChI=1S/C6H8N4O3/c7-5-4(6(8)13)2(9-10-5)1-3(11)12/h1H2,(H2,8,13)(H,11,12)(H3,7,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N4O3
Molecular Weight 184.06
AlogP -0.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 136.81
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 23244-84-0
NORMAN SUSDAT
PubChem 90040
ChemSpider 81282.0