Molecule

ID:64991

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇BO₄
Molecular Mass
318.21558
Exact Mass
318.20023974
Charge
0
InChI
InChI=1S/C18H27BO4/c1-17(2)18(3,4)23-19(22-17)16-14(20-5)10-7-11-15(16)21-12-13-8-6-9-13/h7,10-11,13H,6,8-9,12H2,1-5H3
InChIKey
DWMOBGHHUVYDIW-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1B1OC(C(O1)(C)C)(C)C)OCC1CCC1
Isomeric Smiles
c1ccc(c(c1OC)B1OC(C(O1)(C)C)(C)C)OCC1CCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.5012
LogD (pH = 7.4)
4.5012
Log P
4.5012
Molar Refractivity
85.1825
Polarizability
35.674404
Polar Surface Area
36.92
Rotatable Bonds
5
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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