Molecule

ID:91456

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BO₄
Molecular Mass
234.0561
Exact Mass
234.10633936
Charge
0
InChI
InChI=1S/C12H15BO4/c14-13(15)11-3-1-9(2-4-11)10-7-12(8-10)16-5-6-17-12/h1-4,10,14-15H,5-8H2
InChIKey
FZICXFYHRSMPIV-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C1CC2(C1)OCCO2)O
Isomeric Smiles
O1C2(CC(C2)c2ccc(cc2)B(O)O)OCC1
Calculated Properties
JChem
Acid pKa
8.826496
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0494964
LogD (pH = 7.4)
2.0338166
Log P
2.0497
Molar Refractivity
58.4841
Polarizability
24.442823
Polar Surface Area
58.92
Rotatable Bonds
2
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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