Molecule

ID:79976

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄INO₂
Molecular Mass
331.14953
Exact Mass
331.00692669
Charge
0
InChI
InChI=1S/C12H13NO2.HI/c1-10(8-12(14)15)5-6-11-4-3-7-13(2)9-11;/h3-9H,1-2H3;1H
InChIKey
RCIYGNLIEBUSEQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C(/C=C/c1ccc[n+](c1)C)\C.[I-]
Isomeric Smiles
[n+]1(cc(ccc1)/C=C/C(=C/C(=O)O)/C)C.[I-]
Calculated Properties
JChem
Acid pKa
4.019396
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.474274
LogD (pH = 7.4)
-2.4837193
Log P
-2.2543776
Molar Refractivity
61.659
Polarizability
22.590555
Polar Surface Area
41.18
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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