Molecule

ID:64523

General Information
Structure
MolImage
Molecular Formula
C₈H₆BFO₃
Molecular Mass
179.9408432
Exact Mass
180.03940267
Charge
0
InChI
InChI=1S/C8H6BFO3/c10-7-2-1-6(9(11)12)8-5(7)3-4-13-8/h1-4,11-12H
InChIKey
RHCWCBVBRKJAOU-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c2c1occ2)F)O
Isomeric Smiles
c1(c2c(c(cc1)F)cco2)B(O)O
Calculated Properties
JChem
Acid pKa
8.1961155
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0572314
LogD (pH = 7.4)
1.9939797
Log P
2.0581
Molar Refractivity
39.661
Polarizability
17.593327
Polar Surface Area
53.6
Rotatable Bonds
1
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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