Molecule

ID:32592

General Information
Structure
MolImage
Molecular Formula
C₆H₄BF₃O₂
Molecular Mass
175.9009696
Exact Mass
176.02564443
Charge
0
InChI
InChI=1S/C6H4BF3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H
InChIKey
IPEIGKHHSZFAEW-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(F)cc(cc1F)F)O
Isomeric Smiles
c1c(cc(c(c1F)B(O)O)F)F
Calculated Properties
JChem
Acid pKa
7.7191854
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0557003
LogD (pH = 7.4)
1.8886501
Log P
2.0583
Molar Refractivity
31.2527
Polarizability
12.928747
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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