Molecule

ID:32863

General Information
Structure
MolImage
Molecular Formula
C₇H₅BF₄O₂
Molecular Mass
207.9180128
Exact Mass
208.03187268
Charge
0
InChI
InChI=1S/C7H5BF4O2/c9-4-1-2-6(8(13)14)5(3-4)7(10,11)12/h1-3,13-14H
InChIKey
SWUPLEAGZOKLNX-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)C(F)(F)F)B(O)O
Isomeric Smiles
c1(ccc(c(c1)C(F)(F)F)B(O)O)F
Calculated Properties
JChem
Acid pKa
8.426245
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6615884
LogD (pH = 7.4)
2.6232297
Log P
2.6621
Molar Refractivity
36.7936
Polarizability
14.704634
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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