Molecule

ID:10559

General Information
Structure
MolImage
Molecular Formula
C₆H₈B₂O₄
Molecular Mass
165.74732
Exact Mass
166.06086954
Charge
0
InChI
InChI=1S/C6H8B2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4,9-12H
InChIKey
BODYVHJTUHHINQ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)B(O)O)O
Isomeric Smiles
c1c(ccc(c1)B(O)O)B(O)O
Calculated Properties
JChem
Acid pKa
8.224804
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.2321866
LogD (pH = 7.4)
1.1715219
Log P
1.233
Molar Refractivity
35.149
Polarizability
16.752138
Polar Surface Area
80.92
Rotatable Bonds
2
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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