Molecule

ID:76524

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BO₄
Molecular Mass
222.0454
Exact Mass
222.10633936
Charge
0
InChI
InChI=1S/C11H15BO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-4,6-7,14-15H,2,5,8H2,1H3
InChIKey
PRCOGZNDLWXGHB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCc1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)CCC(=O)OCC)(O)O
Calculated Properties
JChem
Acid pKa
8.752491
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0409586
LogD (pH = 7.4)
2.0224288
Log P
2.0412
Molar Refractivity
56.0298
Polarizability
23.509775
Polar Surface Area
66.76
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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