Molecule

ID:87728

General Information
Structure
Molecular Formula
C₁₁H₁₅BO₄
Molecular Mass
222.0454
Exact Mass
222.10633936
Charge
0
InChI
InChI=1S/C11H15BO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8,14-15H,2,6-7H2,1H3
InChIKey
RTJGTDXOUMFFRS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCc1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)CCC(=O)OCC)(O)O
Calculated Properties
JChem
Acid pKa
8.741705
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0409524
LogD (pH = 7.4)
2.021967
Log P
2.0412
Molar Refractivity
56.0298
Polarizability
23.50981
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
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Molecule Details
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References
Bioactivity
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