Molecule

ID:96923

General Information
Structure
MolImage
Molecular Formula
C₈H₆BF₃O₄
Molecular Mass
233.9370496
Exact Mass
234.03112373
Charge
0
InChI
InChI=1S/C8H6BF3O4/c10-8(11,12)16-7-2-1-5(4-13)3-6(7)9(14)15/h1-4,14-15H
InChIKey
YIQZPNQAVZJFIZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)B(O)O)OC(F)(F)F
Isomeric Smiles
B(c1c(ccc(c1)C=O)OC(F)(F)F)(O)O
Calculated Properties
JChem
Acid pKa
8.207362
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9969535
LogD (pH = 7.4)
2.9352114
Log P
2.9978
Molar Refractivity
40.2578
Polarizability
17.562355
Polar Surface Area
66.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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