Molecule

ID:58339

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂INO
Molecular Mass
313.13425
Exact Mass
312.99636201
Charge
0
InChI
InChI=1S/C12H12INO/c13-9-4-6-10(7-5-9)14-11-2-1-3-12(15)8-11/h4-8,14H,1-3H2
InChIKey
IPZOTRUUMVRCBD-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(=C1)Nc1ccc(cc1)I
Isomeric Smiles
C1CCC(=CC1=O)Nc1ccc(cc1)I
Calculated Properties
JChem
Acid pKa
17.419048
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.022508
LogD (pH = 7.4)
3.0225098
Log P
3.0225098
Molar Refractivity
72.74
Polarizability
26.697447
Polar Surface Area
29.1
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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