Molecule

ID:86959

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₅
Molecular Mass
212.00752
Exact Mass
212.08560392
Charge
0
InChI
InChI=1S/C9H13BO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5,11-12H,1-3H3
InChIKey
RULQUTYJXDLRFL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)B(O)O
Isomeric Smiles
B(c1cc(c(c(c1)OC)OC)OC)(O)O
Calculated Properties
JChem
Acid pKa
8.690504
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.88142157
LogD (pH = 7.4)
0.860119
Log P
0.8817
Molar Refractivity
49.9931
Polarizability
21.133
Polar Surface Area
68.15
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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