Molecule

ID:86311

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀INO₂
Molecular Mass
339.12847
Exact Mass
338.97562657
Charge
0
InChI
InChI=1S/C13H10INO2/c14-10-3-5-12(6-4-10)15-9-1-2-11(15)7-8-13(16)17/h1-9H,(H,16,17)
InChIKey
CAEFSQWFHAEUBT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cccn1c1ccc(cc1)I
Isomeric Smiles
n1(c2ccc(cc2)I)c(ccc1)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.8840222
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0484557
LogD (pH = 7.4)
0.3812993
Log P
3.6711
Molar Refractivity
86.0523
Polarizability
29.233828
Polar Surface Area
42.23
Rotatable Bonds
3
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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