Molecule

ID:75770

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆B₂O₆
Molecular Mass
253.85244
Exact Mass
254.11329903
Charge
0
InChI
InChI=1S/C10H16B2O6/c1-17-5-7-3-10(12(15)16)8(6-18-2)4-9(7)11(13)14/h3-4,13-16H,5-6H2,1-2H3
InChIKey
NFMLXZAULPLVSK-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(B(O)O)c(cc1B(O)O)COC
Isomeric Smiles
B(c1cc(c(cc1COC)B(O)O)COC)(O)O
Calculated Properties
JChem
Acid pKa
8.068182
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.7178337
LogD (pH = 7.4)
0.63261026
Log P
0.719
Molar Refractivity
58.2832
Polarizability
25.520754
Polar Surface Area
99.38
Rotatable Bonds
6
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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