Molecule

ID:32634

General Information
Structure
MolImage
Molecular Formula
C₇H₇BBrFO₂
Molecular Mass
232.8426832
Exact Mass
231.97065008
Charge
0
InChI
InChI=1S/C7H7BBrFO2/c1-4-2-5(10)3-6(7(4)9)8(11)12/h2-3,11-12H,1H3
InChIKey
FECVCDVUJWZFMM-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(B(O)O)c(c(c1)C)Br
Isomeric Smiles
c1(c(c(cc(c1)F)C)Br)B(O)O
Calculated Properties
JChem
Acid pKa
8.334667
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0376685
LogD (pH = 7.4)
2.9907863
Log P
3.0383
Molar Refractivity
43.4839
Polarizability
17.969622
Polar Surface Area
40.46
Rotatable Bonds
1
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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