Molecule

ID:54878

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀INO₂
Molecular Mass
279.07497
Exact Mass
278.97562657
Charge
0
InChI
InChI=1S/C8H10INO2/c1-5(2)12-8(11)7-3-6(9)4-10-7/h3-5,10H,1-2H3
InChIKey
GPEMBMUJRQXGNY-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1[nH]cc(c1)I)C
Isomeric Smiles
c1(C(=O)OC(C)C)cc(c[nH]1)I
Calculated Properties
JChem
Acid pKa
11.312585
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6789348
LogD (pH = 7.4)
2.6788843
Log P
2.6789355
Molar Refractivity
55.2495
Polarizability
21.440025
Polar Surface Area
42.09
Rotatable Bonds
3
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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