Molecule

ID:75695

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BO₅
Molecular Mass
209.99164
Exact Mass
210.06995385
Charge
0
InChI
InChI=1S/C9H11BO5/c1-14-8-4-3-6(9(11)15-2)5-7(8)10(12)13/h3-5,12-13H,1-2H3
InChIKey
YMNSQEWMBIZWOA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)B(O)O)OC
Isomeric Smiles
O=C(c1ccc(c(c1)B(O)O)OC)OC
Calculated Properties
JChem
Acid pKa
8.245169
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.533924
LogD (pH = 7.4)
1.4770005
Log P
1.5347
Molar Refractivity
49.092
Polarizability
20.525105
Polar Surface Area
75.99
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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