Molecule

ID:96966

General Information
Structure
MolImage
Molecular Formula
C₇H₈BFO₄S
Molecular Mass
218.0104232
Exact Mass
218.02203836
Charge
0
InChI
InChI=1S/C7H8BFO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,1H3
InChIKey
RJKFNKNDTBNEST-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)F)S(=O)(=O)C)O
Isomeric Smiles
S(=O)(=O)(c1c(cc(cc1)B(O)O)F)C
Calculated Properties
JChem
Acid pKa
8.303762
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5504219
LogD (pH = 7.4)
0.50027674
Log P
0.5511
Molar Refractivity
44.8235
Polarizability
19.330576
Polar Surface Area
74.6
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
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Molecule Details
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References
Bioactivity
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