Molecule

ID:101172

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁BO₃
Molecular Mass
212.09364
Exact Mass
212.15837493
Charge
0
InChI
InChI=1S/C11H21BO3/c1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h9H,5-8H2,1-4H3
InChIKey
NLSMOSUUBUCSPL-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)C1CCOCC1
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)C1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3755
LogD (pH = 7.4)
2.3755
Log P
2.3755
Molar Refractivity
54.2732
Polarizability
23.593615
Polar Surface Area
27.69
Rotatable Bonds
1
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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