Molecule

ID:99420

General Information
Structure
MolImage
Molecular Formula
C₇H₅BF₄O₂
Molecular Mass
207.9180128
Exact Mass
208.03187268
Charge
0
InChI
InChI=1S/C7H5BF4O2/c9-5-3-1-2-4(7(10,11)12)6(5)8(13)14/h1-3,13-14H
InChIKey
TXBRJTKFAYXKMV-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(F)cccc1C(F)(F)F)O
Isomeric Smiles
B(c1c(cccc1C(F)(F)F)F)(O)O
Calculated Properties
JChem
Acid pKa
7.8563223
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6602027
LogD (pH = 7.4)
2.5323548
Log P
2.6621
Molar Refractivity
36.7936
Polarizability
14.706934
Polar Surface Area
40.46
Rotatable Bonds
2
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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