Molecule

ID:93099

General Information
Structure
Molecular Formula
C₁₂H₁₄BF₃O₃
Molecular Mass
274.0439696
Exact Mass
274.09880937
Charge
0
InChI
InChI=1S/C12H14BF3O3/c1-11(2)6-18-13(19-7-11)8-3-4-10(17)9(5-8)12(14,15)16/h3-5,17H,6-7H2,1-2H3
InChIKey
BEFCQRFDWLSSIH-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1C(F)(F)F)B1OCC(CO1)(C)C
Isomeric Smiles
B1(c2ccc(c(c2)C(F)(F)F)O)OCC(CO1)(C)C
Calculated Properties
JChem
Acid pKa
7.4827385
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.671716
LogD (pH = 7.4)
4.4155087
Log P
4.6762
Molar Refractivity
59.1784
Polarizability
23.919115
Polar Surface Area
38.69
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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