Molecule

ID:95505

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁Br₂FO₂
Molecular Mass
402.0530432
Exact Mass
399.91098181
Charge
0
InChI
InChI=1S/C15H11Br2FO2/c16-13(9-5-7-10(18)8-6-9)14(17)15(20)11-3-1-2-4-12(11)19/h1-8,13-14,19H
InChIKey
OYUFHINMSISLIY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C(C(C(=O)c1ccccc1O)Br)Br
Isomeric Smiles
O=C(c1c(cccc1)O)C(C(c1ccc(cc1)F)Br)Br
Calculated Properties
JChem
Acid pKa
10.075054
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.5890393
LogD (pH = 7.4)
5.5881405
Log P
5.589051
Molar Refractivity
82.7497
Polarizability
31.426867
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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