Molecule

ID:58189

General Information
Structure
MolImage
Molecular Formula
C₆H₉IN₂
Molecular Mass
236.05353
Exact Mass
235.9810463
Charge
0
InChI
InChI=1S/C6H9IN2/c1-3-9-4-6(7)5(2)8-9/h4H,3H2,1-2H3
InChIKey
UWTOBMGFDSKNSY-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(c(n1)C)I
Isomeric Smiles
n1(cc(c(n1)C)I)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.8179586
LogD (pH = 7.4)
1.818225
Log P
1.8182285
Molar Refractivity
57.664
Polarizability
17.759699
Polar Surface Area
17.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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