Molecule

ID:32780

General Information
Structure
MolImage
Molecular Formula
C₇H₆BFO₄
Molecular Mass
183.9295432
Exact Mass
184.03431729
Charge
0
InChI
InChI=1S/C7H6BFO4/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,12-13H,(H,10,11)
InChIKey
DGORTXQWDDXSIQ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)C(=O)O)F)O
Isomeric Smiles
c1(cc(c(cc1)F)C(=O)O)B(O)O
Calculated Properties
JChem
Acid pKa
3.2010288
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.9885068
LogD (pH = 7.4)
-2.287645
Log P
1.2952
Molar Refractivity
38.0761
Polarizability
15.701669
Polar Surface Area
77.76
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
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Molecule Details
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References
Bioactivity
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