Molecule

ID:98197

General Information
Structure
MolImage
Molecular Formula
C₇H₇B₂F₃O₄
Molecular Mass
233.7452896
Exact Mass
234.04825416
Charge
0
InChI
InChI=1S/C7H7B2F3O4/c10-7(11,12)4-1-5(8(13)14)3-6(2-4)9(15)16/h1-3,13-16H
InChIKey
LLTMRPLEYJEOIJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(cc(c1)C(F)(F)F)B(O)O)O
Isomeric Smiles
B(c1cc(cc(c1)C(F)(F)F)B(O)O)(O)O
Calculated Properties
JChem
Acid pKa
8.239121
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.115013
LogD (pH = 7.4)
2.0559144
Log P
2.1158
Molar Refractivity
41.1227
Polarizability
18.08746
Polar Surface Area
80.92
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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