Molecule

ID:64092

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BO₄
Molecular Mass
222.0454
Exact Mass
222.10633936
Charge
0
InChI
InChI=1S/C11H15BO4/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-7,14-15H,1-3H3
InChIKey
HVJDVHCPCSZDSR-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)B(O)O)OC(C)(C)C
Isomeric Smiles
C(=O)(c1cc(B(O)O)ccc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.573263
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6208353
LogD (pH = 7.4)
2.5931425
Log P
2.6212
Molar Refractivity
56.4344
Polarizability
23.482788
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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