Molecule

ID:32591

General Information
Structure
MolImage
Molecular Formula
C₆H₄BF₃O₂
Molecular Mass
175.9009696
Exact Mass
176.02564443
Charge
0
InChI
InChI=1S/C6H4BF3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,11-12H
InChIKey
KCHHKNCSISEAAE-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(F)c(cc1F)F)O
Isomeric Smiles
c1(c(cc(c(c1)B(O)O)F)F)F
Calculated Properties
JChem
Acid pKa
8.083169
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0571737
LogD (pH = 7.4)
1.9768175
Log P
2.0583
Molar Refractivity
31.2527
Polarizability
12.925587
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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