Molecule
ID:71422
General Information
Molecular Formula
C₆H₆INO₂
Molecular Mass
251.02181
Exact Mass
250.94432644
Charge
0
InChI
InChI=1S/C6H6INO2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey
FUVIUAXQXICJQK-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(cc1C(=O)O)I
Isomeric Smiles
c1(n(cc(c1)I)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3854082
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.3181863
LogD (pH = 7.4)
-1.6232233
Log P
1.7833345
Molar Refractivity
46.2097
Polarizability
17.57755
Polar Surface Area
42.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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