Molecule

ID:82097

General Information
Structure
Molecular Formula
C₂₂H₁₂I₂O₃
Molecular Mass
578.13782
Exact Mass
577.88759024
Charge
0
InChI
InChI=1S/C22H12I2O3/c23-17-11-3-7-13-5-1-9-15(19(13)17)21(25)27-22(26)16-10-2-6-14-8-4-12-18(24)20(14)16/h1-12H
InChIKey
ZGPKJQSZWQSYCS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc2c1c(I)ccc2)OC(=O)c1cccc2c1c(I)ccc2
Isomeric Smiles
O(C(=O)c1cccc2c1c(ccc2)I)C(=O)c1cccc2cccc(c12)I
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.632672
LogD (pH = 7.4)
7.632672
Log P
7.632672
Molar Refractivity
123.0484
Polarizability
49.43257
Polar Surface Area
43.37
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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