Molecule

ID:121349

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈INO₂
Molecular Mass
313.09119
Exact Mass
312.9599765
Charge
0
InChI
InChI=1S/C11H8INO2/c1-15-9-2-3-10-7(5-9)4-8(6-14)11(12)13-10/h2-6H,1H3
InChIKey
AXEFHNZOHBXBNB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc(c(n2)I)C=O
Isomeric Smiles
n1c(c(cc2c1ccc(c2)OC)C=O)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.647262
LogD (pH = 7.4)
2.6472635
Log P
2.6472638
Molar Refractivity
66.0971
Polarizability
26.51494
Polar Surface Area
39.19
Rotatable Bonds
2
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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