Molecule

ID:22385

General Information
Structure
MolImage
Molecular Formula
C₇H₆BFO₃
Molecular Mass
167.9301432
Exact Mass
168.03940267
Charge
0
InChI
InChI=1S/C7H6BFO3/c9-7-2-1-6(8(11)12)3-5(7)4-10/h1-4,11-12H
InChIKey
YABSTJQEBSKPCG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1F)B(O)O
Isomeric Smiles
c1c(c(cc(c1)B(O)O)C=O)F
Calculated Properties
JChem
Acid pKa
8.685606
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4545184
LogD (pH = 7.4)
1.4329804
Log P
1.4548
Molar Refractivity
37.4039
Polarizability
15.177012
Polar Surface Area
57.53
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
No Data Available
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Molecule Details
References
Bioactivity
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