Molecule

ID:87651

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BO₄
Molecular Mass
220.02952
Exact Mass
220.0906893
Charge
0
InChI
InChI=1S/C11H13BO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8,14-15H,2H2,1H3
InChIKey
UIZGQEYEJKAASO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C=C/c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)/C=C/C(=O)OCC)(O)O
Calculated Properties
JChem
Acid pKa
8.723259
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0682418
LogD (pH = 7.4)
3.0484514
Log P
3.0685
Molar Refractivity
57.1231
Polarizability
23.337418
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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