Molecule

ID:74822

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₅
Molecular Mass
212.00752
Exact Mass
212.08560392
Charge
0
InChI
InChI=1S/C9H13BO5/c1-13-6-4-5-7(14-2)9(15-3)8(6)10(11)12/h4-5,11-12H,1-3H3
InChIKey
PBJYOPCURLYSAG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1B(O)O)OC)OC
Isomeric Smiles
O(c1ccc(c(c1B(O)O)OC)OC)C
Calculated Properties
JChem
Acid pKa
8.017557
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8803902
LogD (pH = 7.4)
0.78824425
Log P
0.8817
Molar Refractivity
49.9931
Polarizability
21.134674
Polar Surface Area
68.15
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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