Molecule

ID:78266

General Information
Structure
MolImage
Molecular Formula
C₉H₇IO
Molecular Mass
258.05575
Exact Mass
257.95416284
Charge
0
InChI
InChI=1S/C9H7IO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
InChIKey
XVDWDHAAIWZKRU-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc2c(c1)CCC2=O
Isomeric Smiles
Ic1cc2c(cc1)C(=O)CC2
Calculated Properties
JChem
Acid pKa
16.069637
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7655005
LogD (pH = 7.4)
2.7655005
Log P
2.7655005
Molar Refractivity
53.0882
Polarizability
20.324118
Polar Surface Area
17.07
Rotatable Bonds
0
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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