Molecule

ID:90120

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BO₅
Molecular Mass
209.99164
Exact Mass
210.06995385
Charge
0
InChI
InChI=1S/C9H11BO5/c1-14-9(11)6-15-8-4-2-7(3-5-8)10(12)13/h2-5,12-13H,6H2,1H3
InChIKey
PPRYMJXGSLSVJQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)COc1ccc(cc1)B(O)O
Isomeric Smiles
O(c1ccc(cc1)B(O)O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
8.871284
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9604163
LogD (pH = 7.4)
0.9462476
Log P
0.9606
Molar Refractivity
47.9204
Polarizability
20.551039
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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