Molecule
ID:111467
General Information
Molecular Formula
C₇H₃I₃O₂
Molecular Mass
499.81093
Exact Mass
499.72672334
Charge
0
InChI
InChI=1S/C7H3I3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
InChIKey
UCBKDZNMPMBJAB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(I)c(c(c1)I)I
Isomeric Smiles
OC(=O)c1cc(I)c(I)c(I)c1
Calculated Properties
JChem
Acid pKa
3.779232
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.695406
LogD (pH = 7.4)
1.1458652
Log P
4.417662
Molar Refractivity
73.4017
Polarizability
29.146435
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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