Molecule

ID:64068

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂BNO₅
Molecular Mass
367.20338
Exact Mass
367.15910321
Charge
0
InChI
InChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-16-10-7-11-17(15(16)12-18(22)21(24)25)26-13-14-8-5-4-6-9-14/h4-12,24-25H,13H2,1-3H3
InChIKey
YXJBIADEQVCONT-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2c(n1C(=O)OC(C)(C)C)cccc2OCc1ccccc1)O
Isomeric Smiles
n1(c(cc2c1cccc2OCc1ccccc1)B(O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.303708
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.191722
LogD (pH = 7.4)
4.1415763
Log P
4.1924
Molar Refractivity
96.7186
Polarizability
40.81072
Polar Surface Area
80.92
Rotatable Bonds
6
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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