Molecule

ID:74794

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BO₄
Molecular Mass
206.00294
Exact Mass
206.07503923
Charge
0
InChI
InChI=1S/C10H11BO4/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14/h2-7,13-14H,1H3
InChIKey
DZTWTEGVKAHSGN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)/C=C/c1cccc(c1)B(O)O
Isomeric Smiles
O=C(/C=C/c1cccc(c1)B(O)O)OC
Calculated Properties
JChem
Acid pKa
8.723259
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7257419
LogD (pH = 7.4)
2.7059515
Log P
2.726
Molar Refractivity
52.3745
Polarizability
21.499155
Polar Surface Area
66.76
Rotatable Bonds
4
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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