Molecule

ID:94346

General Information
Structure
MolImage
Molecular Formula
C₈H₈BFO₄
Molecular Mass
197.9561232
Exact Mass
198.04996736
Charge
0
InChI
InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(10)4-7(6)9(12)13/h2-4,12-13H,1H3
InChIKey
CHDCMVDJRAQCTJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1B(O)O)F
Isomeric Smiles
Fc1ccc(c(c1)B(O)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.036758
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9256468
LogD (pH = 7.4)
1.8371037
Log P
1.9269
Molar Refractivity
42.8452
Polarizability
17.744558
Polar Surface Area
66.76
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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