Molecule

ID:59357

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂I₂O₄
Molecular Mass
510.06232
Exact Mass
509.88250486
Charge
0
InChI
InChI=1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)
InChIKey
WONYMNWUJVKVII-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cc(I)c(c(c1)I)Oc1ccc(cc1)O
Isomeric Smiles
c1(ccc(cc1)Oc1c(cc(cc1I)CCC(=O)O)I)O
Calculated Properties
JChem
Acid pKa
2.5046637
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2257419
LogD (pH = 7.4)
1.5967054
Log P
5.1101737
Molar Refractivity
96.9133
Polarizability
37.88324
Polar Surface Area
66.76
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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