Molecule

ID:95190

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BF₃O₃
Molecular Mass
248.0066896
Exact Mass
248.0831593
Charge
0
InChI
InChI=1S/C10H12BF3O3/c1-6(2)17-9-4-3-7(11(15)16)5-8(9)10(12,13)14/h3-6,15-16H,1-2H3
InChIKey
BJUWYZGRAZSRQW-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1C(F)(F)F)B(O)O)C
Isomeric Smiles
O(c1c(cc(cc1)B(O)O)C(F)(F)F)C(C)C
Calculated Properties
JChem
Acid pKa
8.787422
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0252771
LogD (pH = 7.4)
3.0081508
Log P
3.0255
Molar Refractivity
52.2078
Polarizability
20.93593
Polar Surface Area
49.69
Rotatable Bonds
4
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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