Molecule

ID:82124

General Information
Structure
Molecular Formula
C₁₁H₁₁IO₄
Molecular Mass
334.10711
Exact Mass
333.97020683
Charge
0
InChI
InChI=1S/C11H11IO4/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6H,1-2H3,(H,13,14)
InChIKey
SEZAOAHXKZTTRI-UHFFFAOYSA-N
Canonic Smiles
COc1c(I)cc(cc1OC)/C=C/C(=O)O
Isomeric Smiles
O=C(/C=C/c1cc(c(c(c1)I)OC)OC)O
Calculated Properties
JChem
Acid pKa
3.22772
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.49847484
LogD (pH = 7.4)
-0.6907489
Log P
2.7496881
Molar Refractivity
69.3488
Polarizability
26.533365
Polar Surface Area
55.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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