Molecule

ID:88090

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)8-5-9-3-6-10(7-4-9)12(14)15/h3-8,14-15H,2H2,1H3
InChIKey
OVNZUEJWYIMMSW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C=C/c1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)/C=C/C(=O)OCC)(O)O
Calculated Properties
JChem
Acid pKa
8.759928
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0682626
LogD (pH = 7.4)
3.0500405
Log P
3.0685
Molar Refractivity
57.1231
Polarizability
23.337908
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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