Molecule

ID:95188

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BF₃O₄
Molecular Mass
249.9795096
Exact Mass
250.06242386
Charge
0
InChI
InChI=1S/C9H10BF3O4/c1-2-16-8-4-3-6(17-9(11,12)13)5-7(8)10(14)15/h3-5,14-15H,2H2,1H3
InChIKey
LJCPBULSRUMRRJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1B(O)O)OC(F)(F)F
Isomeric Smiles
O(c1c(cc(cc1)OC(F)(F)F)B(O)O)CC
Calculated Properties
JChem
Acid pKa
8.281751
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.4113867
LogD (pH = 7.4)
3.358789
Log P
3.4121
Molar Refractivity
44.8856
Polarizability
19.929752
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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