Molecule

ID:10550

General Information
Structure
Molecular Formula
C₁₁H₁₇BO₃
Molecular Mass
208.06188
Exact Mass
208.1270748
Charge
0
InChI
InChI=1S/C11H17BO3/c1-11(2,3)15-8-9-6-4-5-7-10(9)12(13)14/h4-7,13-14H,8H2,1-3H3
InChIKey
MKTUWARSDLQBAL-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccccc1COC(C)(C)C)O
Isomeric Smiles
c1ccc(c(c1)B(O)O)COC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.625894
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.216277
LogD (pH = 7.4)
2.1916547
Log P
2.2166
Molar Refractivity
55.9762
Polarizability
23.42631
Polar Surface Area
49.69
Rotatable Bonds
4
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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