Molecule

ID:45174

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂INO₃
Molecular Mass
357.14375
Exact Mass
356.98619125
Charge
0
InChI
InChI=1S/C13H12INO3/c14-12-10(7-16)15-6-11(13(12)17)18-8-9-4-2-1-3-5-9/h1-6,16H,7-8H2,(H,15,17)
InChIKey
RLGVSLCYFXPQSD-UHFFFAOYSA-N
Canonic Smiles
OCc1[nH]cc(c(=O)c1I)OCc1ccccc1
Isomeric Smiles
c1(c(=O)c(c[nH]c1CO)OCc1ccccc1)I
Calculated Properties
JChem
Acid pKa
6.9447765
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9904968
LogD (pH = 7.4)
1.4747223
Log P
2.005076
Molar Refractivity
79.6594
Polarizability
29.593184
Polar Surface Area
58.56
Rotatable Bonds
4
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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