Molecule

ID:32610

General Information
Structure
MolImage
Molecular Formula
C₆H₄BBrF₂O₂
Molecular Mass
236.8065664
Exact Mass
235.94557821
Charge
0
InChI
InChI=1S/C6H4BBrF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H
InChIKey
QHYNAULNEIXXPC-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(F)cc(cc1F)Br)O
Isomeric Smiles
c1(c(cc(cc1F)Br)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.6518326
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7075655
LogD (pH = 7.4)
2.5179405
Log P
2.7106
Molar Refractivity
38.6591
Polarizability
16.171776
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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