Molecule

ID:32889

General Information
Structure
MolImage
Molecular Formula
C₈H₈BFO₃
Molecular Mass
181.9567232
Exact Mass
182.05505274
Charge
0
InChI
InChI=1S/C8H8BFO3/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-4,12-13H,1H3
InChIKey
FQVNUEBNRAIKBR-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(ccc1F)C(=O)C)O
Isomeric Smiles
c1(c(ccc(c1)C(=O)C)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.076257
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0866556
LogD (pH = 7.4)
1.005127
Log P
1.0878
Molar Refractivity
41.2227
Polarizability
16.997017
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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