Molecule

ID:89918

General Information
Structure
Molecular Formula
C₂₀H₂₂BNO₅
Molecular Mass
367.20338
Exact Mass
367.15910321
Charge
0
InChI
InChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-17-10-9-16(11-15(17)12-18(22)21(24)25)26-13-14-7-5-4-6-8-14/h4-12,24-25H,13H2,1-3H3
InChIKey
IQKGFXDPCFAYFP-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2c(n1C(=O)OC(C)(C)C)ccc(c2)OCc1ccccc1)O
Isomeric Smiles
n1(c2c(cc(cc2)OCc2ccccc2)cc1B(O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.224576
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.1915865
LogD (pH = 7.4)
4.132092
Log P
4.1924
Molar Refractivity
96.7186
Polarizability
40.807278
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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