Molecule

ID:78099

General Information
Structure
Molecular Formula
C₂₀H₂₀INO₃
Molecular Mass
449.28217
Exact Mass
449.04879151
Charge
0
InChI
InChI=1S/C20H20INO3/c1-20(2,3)25-19(23)22-12-17(21)16-11-15(9-10-18(16)22)24-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKey
XMZGUATULZXTJG-UHFFFAOYSA-N
Canonic Smiles
Ic1cn(c2c1cc(OCc1ccccc1)cc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2ccc(cc2c(c1)I)OCc1ccccc1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.560814
LogD (pH = 7.4)
5.560814
Log P
5.560814
Molar Refractivity
106.2823
Polarizability
42.569878
Polar Surface Area
40.46
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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