Molecule

ID:77154

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BO₄
Molecular Mass
234.0561
Exact Mass
234.10633936
Charge
0
InChI
InChI=1S/C12H15BO4/c1-12(2)7-16-13(17-8-12)10-5-3-9(4-6-10)11(14)15/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKey
IGZPAPRBHZGJHV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)B1OCC(CO1)(C)C
Isomeric Smiles
B1(c2ccc(cc2)C(=O)O)OCC(CO1)(C)C
Calculated Properties
JChem
Acid pKa
3.5760539
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6721431
LogD (pH = 7.4)
0.14804545
Log P
3.5937
Molar Refractivity
58.48
Polarizability
24.4919
Polar Surface Area
55.76
Rotatable Bonds
2
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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