Molecule

ID:105505

General Information
Structure
MolImage
Molecular Formula
C₂₀H₈I₄NaO₅
Molecular Mass
858.88217
Exact Mass
858.64483464
Charge
0
InChI
InChI=1S/C20H8I4O5.Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;/h1-6,25H,(H,27,28);
InChIKey
ADYPCPTWYACJSN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1c1c2cc(I)c(c(c2oc2c1cc(I)c(=O)c2I)I)O.[Na]
Isomeric Smiles
[Na].OC(=O)c1ccccc1c1c2cc(I)c(=O)c(I)c2oc2c(I)c(O)c(I)cc12
Calculated Properties
JChem
Acid pKa
3.5486674
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.6155767
LogD (pH = 7.4)
1.7669348
Log P
6.842256
Molar Refractivity
156.8356
Polarizability
55.670506
Polar Surface Area
83.83
Rotatable Bonds
1
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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