Molecule

ID:75692

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BO₅
Molecular Mass
224.01822
Exact Mass
224.08560392
Charge
0
InChI
InChI=1S/C10H13BO5/c1-3-16-10(12)7-4-5-9(15-2)8(6-7)11(13)14/h4-6,13-14H,3H2,1-2H3
InChIKey
NNQFBMDJWJUGQO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)B(O)O)OC
Isomeric Smiles
O=C(c1ccc(c(c1)B(O)O)OC)OCC
Calculated Properties
JChem
Acid pKa
8.245024
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8764237
LogD (pH = 7.4)
1.8194824
Log P
1.8772
Molar Refractivity
53.8406
Polarizability
22.354546
Polar Surface Area
75.99
Rotatable Bonds
5
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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