Molecule

ID:8664

General Information
Structure
MolImage
Molecular Formula
C₈H₇IO₂
Molecular Mass
262.04445
Exact Mass
261.94907746
Charge
0
InChI
InChI=1S/C8H7IO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey
XGNKIHYPOWUMKL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1C)I
Isomeric Smiles
c1cc(c(c(c1)C(=O)O)C)I
Calculated Properties
JChem
Acid pKa
3.8418498
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4114077
LogD (pH = 7.4)
-0.16946764
Log P
3.0731945
Molar Refractivity
51.7179
Polarizability
19.696268
Polar Surface Area
37.3
Rotatable Bonds
1
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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