Molecule

ID:44558

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂INO₃S
Molecular Mass
389.20875
Exact Mass
388.95826225
Charge
0
InChI
InChI=1S/C13H12INO3S/c14-11-5-7-12(8-6-11)19(17,18)15-13-4-2-1-3-10(13)9-16/h1-8,15-16H,9H2
InChIKey
JGPMHZBKFFMVJP-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccc1NS(=O)(=O)c1ccc(cc1)I
Isomeric Smiles
S(=O)(=O)(Nc1c(CO)cccc1)c1ccc(cc1)I
Calculated Properties
JChem
Acid pKa
7.6027102
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6194818
LogD (pH = 7.4)
2.4411047
Log P
2.622506
Molar Refractivity
83.0686
Polarizability
32.819077
Polar Surface Area
66.4
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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