Molecule

ID:91454

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BO₄
Molecular Mass
256.06162
Exact Mass
256.0906893
Charge
0
InChI
InChI=1S/C14H13BO4/c16-9-12-8-13(6-7-14(12)15(17)18)19-10-11-4-2-1-3-5-11/h1-9,17-18H,10H2
InChIKey
XRARNEIDTRHXKN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(OCc2ccccc2)ccc1B(O)O
Isomeric Smiles
B(c1ccc(cc1C=O)OCc1ccccc1)(O)O
Calculated Properties
JChem
Acid pKa
8.485373
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8387535
LogD (pH = 7.4)
2.8050876
Log P
2.8392
Molar Refractivity
68.2633
Polarizability
27.534334
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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