Molecule

ID:95189

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BF₃O₄
Molecular Mass
264.0060896
Exact Mass
264.07807392
Charge
0
InChI
InChI=1S/C10H12BF3O4/c1-6(2)17-9-4-3-7(18-10(12,13)14)5-8(9)11(15)16/h3-6,15-16H,1-2H3
InChIKey
PJWXIRIEFGTCOH-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1B(O)O)OC(F)(F)F)C
Isomeric Smiles
O(c1c(cc(cc1)OC(F)(F)F)B(O)O)C(C)C
Calculated Properties
JChem
Acid pKa
8.278806
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.8244817
LogD (pH = 7.4)
3.7715476
Log P
3.8252
Molar Refractivity
49.3044
Polarizability
21.721092
Polar Surface Area
58.92
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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