Molecule

ID:95670

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Br₂F₂O₂
Molecular Mass
379.9796464
Exact Mass
377.87025987
Charge
0
InChI
InChI=1S/C12H6Br2F2O2/c13-12(14)11(17)10-4-3-9(18-10)7-2-1-6(15)5-8(7)16/h1-5,12H
InChIKey
BUPUUYVDXBFMOZ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)c1ccc(o1)C(=O)C(Br)Br
Isomeric Smiles
o1c(ccc1C(=O)C(Br)Br)c1ccc(cc1F)F
Calculated Properties
JChem
Acid pKa
13.111431
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.210499
LogD (pH = 7.4)
3.210498
Log P
3.210499
Molar Refractivity
69.9072
Polarizability
27.154055
Polar Surface Area
30.21
Rotatable Bonds
3
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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