Molecule

ID:119052

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂INO
Molecular Mass
289.11285
Exact Mass
288.99636201
Charge
0
InChI
InChI=1S/C10H12NO.HI/c1-9(12)3-4-10-5-7-11(2)8-6-10;/h3-8H,1-2H3;1H/q+1;/p-1/b4-3+;
InChIKey
CPZJSKVYACJNMA-BJILWQEISA-M
Canonic Smiles
CC(=O)/C=C/c1cc[n+](cc1)C.[I-]
Isomeric Smiles
[n+]1(ccc(/C=C/C(=O)C)cc1)C.[I-]
Calculated Properties
JChem
Acid pKa
19.68258
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-2.695329
LogD (pH = 7.4)
-2.695329
Log P
-2.695329
Molar Refractivity
50.6095
Polarizability
18.714424
Polar Surface Area
20.95
Rotatable Bonds
2
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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