Molecule

ID:83632

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂I₂O₃
Molecular Mass
530.09502
Exact Mass
529.88759024
Charge
0
InChI
InChI=1S/C18H12I2O3/c19-15-5-1-13(2-6-15)17(21)9-11-23-12-10-18(22)14-3-7-16(20)8-4-14/h1-12H
InChIKey
OXIFIUZKKPMYDQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)I)/C=C/O/C=C/C(=O)c1ccc(cc1)I
Isomeric Smiles
O=C(c1ccc(cc1)I)/C=C/O/C=C/C(=O)c1ccc(cc1)I
Calculated Properties
JChem
Acid pKa
15.77788
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.352542
LogD (pH = 7.4)
5.352542
Log P
5.352542
Molar Refractivity
109.3873
Polarizability
41.608543
Polar Surface Area
43.37
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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