Molecule

ID:59374

General Information
Structure
MolImage
Molecular Formula
C₆H₂BF₅O₂
Molecular Mass
211.881896
Exact Mass
212.0068008
Charge
0
InChI
InChI=1S/C6H2BF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h13-14H
InChIKey
VASOMTXTRMYSKD-UHFFFAOYSA-N
Canonic Smiles
Fc1c(F)c(B(O)O)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)B(O)O)F)F)F)F
Calculated Properties
JChem
Acid pKa
7.469553
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3326912
LogD (pH = 7.4)
2.0698154
Log P
2.3373
Molar Refractivity
31.6855
Polarizability
12.869896
Polar Surface Area
40.46
Rotatable Bonds
1
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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