Molecule

ID:54870

General Information
Structure
Molecular Formula
C₉H₆INO
Molecular Mass
271.05451
Exact Mass
270.94941182
Charge
0
InChI
InChI=1S/C9H6INO/c10-9-6-3-1-2-4-7(6)11-8(9)5-12/h1-5,11H
InChIKey
ZYZVPGMSKQLUMR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1[nH]c2c(c1I)cccc2
Isomeric Smiles
c1(c(c2c([nH]1)cccc2)I)C=O
Calculated Properties
JChem
Acid pKa
11.648177
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6334555
LogD (pH = 7.4)
2.6334343
Log P
2.6334558
Molar Refractivity
56.9685
Polarizability
22.495092
Polar Surface Area
32.86
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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