Molecule

ID:66769

General Information
Structure
MolImage
Molecular Formula
C₈H₇IO₂
Molecular Mass
262.04445
Exact Mass
261.94907746
Charge
0
InChI
InChI=1S/C8H7IO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
WUBHOZQZSHGUFI-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(c(c1)C(=O)O)C
Isomeric Smiles
C(=O)(c1c(ccc(c1)I)C)O
Calculated Properties
JChem
Acid pKa
3.8194947
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3898256
LogD (pH = 7.4)
-0.18012665
Log P
3.0731945
Molar Refractivity
51.7179
Polarizability
19.694645
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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