Molecule

ID:32723

General Information
Structure
MolImage
Molecular Formula
C₆H₅BBrFO₃
Molecular Mass
234.8155032
Exact Mass
233.94991464
Charge
0
InChI
InChI=1S/C6H5BBrFO3/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2,10-12H
InChIKey
BTRGQSVQZIGVLU-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(Br)ccc(c1F)O)O
Isomeric Smiles
c1(c(c(ccc1Br)O)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.34064
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.2804856
LogD (pH = 7.4)
1.9205173
Log P
2.2867
Molar Refractivity
40.4236
Polarizability
16.971243
Polar Surface Area
60.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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