Molecule

ID:99395

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂B₂FNO₄
Molecular Mass
344.9812832
Exact Mass
345.17189721
Charge
0
InChI
InChI=1S/C17H22B2FNO4/c1-16(2)8-22-18(23-9-16)13-5-6-14(20)15(12(13)7-21)19-24-10-17(3,4)11-25-19/h5-6H,8-11H2,1-4H3
InChIKey
VHYKYDPPLOREBW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(ccc(c1B1OCC(CO1)(C)C)F)B1OCC(CO1)(C)C
Isomeric Smiles
B1(c2c(ccc(c2C#N)B2OCC(C)(C)CO2)F)OCC(CO1)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
6.0635
LogD (pH = 7.4)
6.0635
Log P
6.0635
Molar Refractivity
82.3276
Polarizability
35.50217
Polar Surface Area
60.71
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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