Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20189503

Structure

InChI Key RRUDMHNAMZFNEK-UHFFFAOYSA-N
Smiles Cc1c(I)cc(N)cc1
InChI
InChI=1S/C7H8IN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8I1N1
Molecular Weight 232.97
AlogP 2.18
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 35944-64-0
NORMAN SUSDAT
PubChem 118889
ChemSpider 106238.0