Molecule

ID:79583

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉IO₄
Molecular Mass
344.10193
Exact Mass
343.95455677
Charge
0
InChI
InChI=1S/C12H9IO4/c1-2-16-12(15)11-6-9(14)8-5-7(13)3-4-10(8)17-11/h3-6H,2H2,1H3
InChIKey
HUJFMOAXSPSGDU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(=O)c2c(o1)ccc(c2)I
Isomeric Smiles
o1c(cc(=O)c2cc(ccc12)I)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.888977
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.962087
LogD (pH = 7.4)
2.962091
Log P
2.962087
Molar Refractivity
71.4736
Polarizability
27.198223
Polar Surface Area
52.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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