Molecule

ID:136971

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₀I₄O₄
Molecular Mass
821.90888
Exact Mass
821.6758008
Charge
0
InChI
InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
InChIKey
FWQKRBDABCRWKV-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(c2c1cccc2)(c1cc(I)c(c(c1)I)O)c1cc(I)c(c(c1)I)O
Isomeric Smiles
c1ccc2c(c1)C(=O)OC2(c1cc(c(c(c1)I)O)I)c1cc(c(c(c1)I)O)I
Calculated Properties
JChem
Acid pKa
6.907284
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
8.052371
LogD (pH = 7.4)
7.2645802
Log P
8.069079
Molar Refractivity
144.4873
Polarizability
55.757236
Polar Surface Area
66.76
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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