Molecule

ID:76597

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆B₂O₅
Molecular Mass
237.85304
Exact Mass
238.11838441
Charge
0
InChI
InChI=1S/C10H16B2O5/c1-3-4-17-10-7(2)5-8(11(13)14)6-9(10)12(15)16/h5-6,13-16H,3-4H2,1-2H3
InChIKey
KDLKEDJHILYNCI-UHFFFAOYSA-N
Canonic Smiles
CCCOc1c(C)cc(cc1B(O)O)B(O)O
Isomeric Smiles
B(c1cc(c(c(c1)C)OCCC)B(O)O)(O)O
Calculated Properties
JChem
Acid pKa
8.197903
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
2.2577345
LogD (pH = 7.4)
2.1934102
Log P
2.2586
Molar Refractivity
55.926
Polarizability
24.721062
Polar Surface Area
90.15
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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