Molecule

ID:50691

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrIO₃
Molecular Mass
356.93991
Exact Mass
355.85450405
Charge
0
InChI
InChI=1S/C8H6BrIO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3
InChIKey
VSSVFOUMITYFEN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc(c1O)I
Isomeric Smiles
c1(c(c(cc(c1)Br)I)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.199506
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0199957
LogD (pH = 7.4)
3.9575121
Log P
4.0208545
Molar Refractivity
61.0495
Polarizability
23.84741
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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