Molecule

ID:87127

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁I₂NO₄
Molecular Mass
475.01828
Exact Mass
474.87775384
Charge
0
InChI
InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)
InChIKey
CDXURJOCZAIXFK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1cc(I)c(c(c1)I)O)NC(=O)C
Isomeric Smiles
N(C(Cc1cc(c(c(c1)I)O)I)C(=O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
2.3078842
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.5848424
LogD (pH = 7.4)
-1.4413078
Log P
2.4507854
Molar Refractivity
83.266
Polarizability
32.762486
Polar Surface Area
86.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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