Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20422008

Structure

InChI Key CQYPNVKLVHHOSJ-UHFFFAOYSA-N
Smiles Nc1nc(I)c2nc[nH]c2n1
InChI
InChI=1S/C5H4IN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4I1N5
Molecular Weight 260.95
AlogP 0.32
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Polar Surface Area 81.21
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 19690-23-4
NORMAN SUSDAT
PubChem 6101575
ChemSpider 365831.0