Molecule

ID:13740

General Information
Structure
MolImage
Molecular Formula
C₈H₇IO₂
Molecular Mass
262.04445
Exact Mass
261.94907746
Charge
0
InChI
InChI=1S/C8H7IO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
FJSHTWVDFAUNCO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)I
Isomeric Smiles
c1c(ccc(c1)CC(=O)O)I
Calculated Properties
JChem
Acid pKa
3.2242656
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.28547078
LogD (pH = 7.4)
-0.9011367
Log P
2.5399387
Molar Refractivity
50.7281
Polarizability
19.784233
Polar Surface Area
37.3
Rotatable Bonds
2
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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