Molecule

ID:32803

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(9(12)13)4-7(6)10/h2-4,12-13H,1H3
InChIKey
YZYGXFXSMDUXJT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1F)B(O)O
Isomeric Smiles
c1(cc(c(cc1)C(=O)OC)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.3803625
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9263314
LogD (pH = 7.4)
1.8839045
Log P
1.9269
Molar Refractivity
42.8452
Polarizability
17.744888
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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