Molecule

ID:98565

General Information
Structure
Molecular Formula
C₁₁H₁₃BF₆N₂O₂
Molecular Mass
330.0345392
Exact Mass
330.09742739
Charge
0
InChI
InChI=1S/C11H13BF6N2O2/c1-8(2)9(3,4)22-12(21-8)5-6(10(13,14)15)19-20-7(5)11(16,17)18/h1-4H3,(H,19,20)
InChIKey
CLZOYAKINXVSHM-UHFFFAOYSA-N
Canonic Smiles
FC(c1[nH]nc(c1B1OC(C(O1)(C)C)(C)C)C(F)(F)F)(F)F
Isomeric Smiles
[nH]1c(c(B2OC(C(O2)(C)C)(C)C)c(n1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.752333
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1336527
LogD (pH = 7.4)
3.465355
Log P
4.1567
Molar Refractivity
60.8534
Polarizability
23.650013
Polar Surface Area
47.14
Rotatable Bonds
3
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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