Molecule

ID:64992

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₁BO₄
Molecular Mass
346.26874
Exact Mass
346.23153987
Charge
0
InChI
InChI=1S/C20H31BO4/c1-19(2)20(3,4)25-21(24-19)18-16(22-5)12-9-13-17(18)23-14-15-10-7-6-8-11-15/h9,12-13,15H,6-8,10-11,14H2,1-5H3
InChIKey
OVKBYHAZLAIYIX-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1B1OC(C(O1)(C)C)(C)C)OCC1CCCCC1
Isomeric Smiles
c1ccc(c(c1OC)B1OC(C(O1)(C)C)(C)C)OCC1CCCCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.2938
LogD (pH = 7.4)
5.2938
Log P
5.2938
Molar Refractivity
94.3845
Polarizability
39.35928
Polar Surface Area
36.92
Rotatable Bonds
5
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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