Molecule

ID:99356

General Information
Structure
MolImage
Molecular Formula
C₇H₄BF₅O₂
Molecular Mass
225.908476
Exact Mass
226.02245087
Charge
0
InChI
InChI=1S/C7H4BF5O2/c9-5-3(7(11,12)13)1-2-4(6(5)10)8(14)15/h1-2,14-15H
InChIKey
KFZQEXGUUYWITP-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1F)F)C(F)(F)F)O
Isomeric Smiles
Fc1c(ccc(c1F)C(F)(F)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.027353
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8003194
LogD (pH = 7.4)
2.710039
Log P
2.8016
Molar Refractivity
37.01
Polarizability
14.671965
Polar Surface Area
40.46
Rotatable Bonds
2
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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