Molecule

ID:98944

General Information
Structure
MolImage
Molecular Formula
C₇H₅BF₄O₃
Molecular Mass
223.9174128
Exact Mass
224.0267873
Charge
0
InChI
InChI=1S/C7H5BF4O3/c9-6-4(8(13)14)2-1-3-5(6)15-7(10,11)12/h1-3,13-14H
InChIKey
YVAHUXRWGTUGJO-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1F)OC(F)(F)F)O
Isomeric Smiles
B(c1c(c(ccc1)OC(F)(F)F)F)(O)O
Calculated Properties
JChem
Acid pKa
8.088112
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4606864
LogD (pH = 7.4)
3.3811598
Log P
3.4618
Molar Refractivity
33.8902
Polarizability
15.519576
Polar Surface Area
49.69
Rotatable Bonds
3
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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