Molecule

ID:42702

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇I₂NO₂
Molecular Mass
426.97702
Exact Mass
426.85662447
Charge
0
InChI
InChI=1S/C10H7I2NO2/c1-15-10(14)9-8(12)6-4-5(11)2-3-7(6)13-9/h2-4,13H,1H3
InChIKey
DSDHHKFKQJKTNJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]c2c(c1I)cc(cc2)I
Isomeric Smiles
c1(c(c2c([nH]1)ccc(c2)I)I)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.050798
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8533642
LogD (pH = 7.4)
3.8525243
Log P
3.853375
Molar Refractivity
75.7723
Polarizability
30.470016
Polar Surface Area
42.09
Rotatable Bonds
2
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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