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

Structure

InChI Key GYYVRUODGBPRHC-UHFFFAOYSA-N
Smiles Ic1cnn(c1)C1CCNCC1
InChI
InChI=1S/C8H12IN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12I1N3
Molecular Weight 277.01
AlogP 1.41
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 29.85
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1229457-94-6
NORMAN SUSDAT
PubChem 53256681
ChemSpider 26498960.0