Molecule

ID:50694

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrINO₂
Molecular Mass
420.04041
Exact Mass
418.9017886
Charge
0
InChI
InChI=1S/C13H11BrINO2/c14-13-12(11(15)6-10(7-17)16-13)18-8-9-4-2-1-3-5-9/h1-6,17H,7-8H2
InChIKey
UONIVNSGZDAIPR-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(I)c(c(n1)Br)OCc1ccccc1
Isomeric Smiles
c1(c(nc(cc1I)CO)Br)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.126895
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5397158
LogD (pH = 7.4)
3.5397165
Log P
3.5397165
Molar Refractivity
83.0981
Polarizability
32.18035
Polar Surface Area
42.35
Rotatable Bonds
4
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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