Molecule

ID:32821

General Information
Structure
MolImage
Molecular Formula
C₈H₈BFO₃
Molecular Mass
181.9567232
Exact Mass
182.05505274
Charge
0
InChI
InChI=1S/C8H8BFO3/c1-5(11)7-3-2-6(9(12)13)4-8(7)10/h2-4,12-13H,1H3
InChIKey
YHEPWJRNHLTYSL-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)F)C(=O)C)O
Isomeric Smiles
c1(cc(c(cc1)C(=O)C)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.449498
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0873151
LogD (pH = 7.4)
1.0508724
Log P
1.0878
Molar Refractivity
41.2227
Polarizability
16.997974
Polar Surface Area
57.53
Rotatable Bonds
2
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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