Molecule

ID:32820

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BO₅
Molecular Mass
238.0448
Exact Mass
238.10125398
Charge
0
InChI
InChI=1S/C11H15BO5/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7,14-15H,1-3H3
InChIKey
HZOYMUMPDHVQOH-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)OC(=O)OC(C)(C)C)O
Isomeric Smiles
c1c(ccc(c1)B(O)O)OC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.756584
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.597561
LogD (pH = 7.4)
2.579201
Log P
2.5978
Molar Refractivity
57.1651
Polarizability
24.205564
Polar Surface Area
75.99
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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