Molecule

ID:50722

General Information
Structure
Molecular Formula
C₁₃H₁₂INO₂
Molecular Mass
341.14435
Exact Mass
340.99127663
Charge
0
InChI
InChI=1S/C13H12INO2/c1-9-13(12(16)11(14)7-15-9)17-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKey
BQVRALHFEDYCJP-UHFFFAOYSA-N
Canonic Smiles
O=c1c(I)c[nH]c(c1OCc1ccccc1)C
Isomeric Smiles
c1(c(=O)c(c[nH]c1C)I)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
8.204676
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0511703
LogD (pH = 7.4)
2.9919658
Log P
3.051986
Molar Refractivity
78.1157
Polarizability
28.895329
Polar Surface Area
38.33
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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