Molecule

ID:58188

General Information
Structure
MolImage
Molecular Formula
C₆H₉IN₂
Molecular Mass
236.05353
Exact Mass
235.9810463
Charge
0
InChI
InChI=1S/C6H9IN2/c1-3-9-5(2)6(7)4-8-9/h4H,3H2,1-2H3
InChIKey
RCIFRPWRVZPFLI-UHFFFAOYSA-N
Canonic Smiles
Cc1c(I)cnn1CC
Isomeric Smiles
n1(c(c(cn1)I)C)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.886335
LogD (pH = 7.4)
1.8864186
Log P
1.8864197
Molar Refractivity
58.2222
Polarizability
17.761187
Polar Surface Area
17.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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