Molecule

ID:76902

General Information
Structure
MolImage
Molecular Formula
C₉H₉IO₂
Molecular Mass
276.07103
Exact Mass
275.96472753
Charge
0
InChI
InChI=1S/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKey
NKMHAOTZPFVSPC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)I)C
Isomeric Smiles
Ic1c(ccc(c1)C(=O)OC)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4190886
LogD (pH = 7.4)
3.4190886
Log P
3.4190886
Molar Refractivity
56.487
Polarizability
21.718264
Polar Surface Area
26.3
Rotatable Bonds
2
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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