Molecule

ID:61888

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀INO₃
Molecular Mass
343.11717
Exact Mass
342.97054119
Charge
0
InChI
InChI=1S/C12H10INO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
InChIKey
NPZATCMFCFASBE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c2c(c1=O)cc(cc2)I
Isomeric Smiles
c1(c(=O)c2c([nH]c1)ccc(c2)I)C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.082704
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1069217
LogD (pH = 7.4)
2.1728919
Log P
3.202153
Molar Refractivity
73.9732
Polarizability
27.610285
Polar Surface Area
55.4
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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