Molecule

ID:74678

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BO₄
Molecular Mass
256.06162
Exact Mass
256.0906893
Charge
0
InChI
InChI=1S/C14H13BO4/c16-14(19-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(17)18/h1-9,17-18H,10H2
InChIKey
JJEBLYAGYRLJRG-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)B(O)O)OCc1ccccc1
Isomeric Smiles
O(Cc1ccccc1)C(=O)c1cc(ccc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.573357
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5636353
LogD (pH = 7.4)
3.5359483
Log P
3.564
Molar Refractivity
67.2414
Polarizability
27.54019
Polar Surface Area
66.76
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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