Molecule

ID:21387

General Information
Structure
MolImage
Molecular Formula
C₆H₆INO
Molecular Mass
235.02241
Exact Mass
234.94941182
Charge
0
InChI
InChI=1S/C6H6INO/c7-6-3-1-2-5(4-9)8-6/h1-3,9H,4H2
InChIKey
VUEZKKXLCULZHG-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(n1)I
Isomeric Smiles
C(O)c1cccc(n1)I
Calculated Properties
JChem
Acid pKa
14.179132
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0312065
LogD (pH = 7.4)
1.0312272
Log P
1.0312276
Molar Refractivity
43.2654
Polarizability
17.244694
Polar Surface Area
33.12
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
No Data Available
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Molecule Details
References
Bioactivity
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