Molecule

ID:75772

General Information
Structure
Molecular Formula
C₂₆H₄₇BO₁₂
Molecular Mass
562.45518
Exact Mass
562.31605734
Charge
0
InChI
InChI=1S/C26H47BO12/c1-30-5-7-32-9-11-34-13-15-36-17-19-38-22-24-3-4-25(26(21-24)27(28)29)23-39-20-18-37-16-14-35-12-10-33-8-6-31-2/h3-4,21,28-29H,5-20,22-23H2,1-2H3
InChIKey
HYJIKPHPEGUMCN-UHFFFAOYSA-N
Canonic Smiles
COCCOCCOCCOCCOCc1ccc(c(c1)B(O)O)COCCOCCOCCOCCOC
Isomeric Smiles
O(Cc1c(cc(cc1)COCCOCCOCCOCCOC)B(O)O)CCOCCOCCOCCOC
Calculated Properties
JChem
Acid pKa
8.590289
H Acceptors
12
H Donor
2
LogD (pH = 5.5)
-0.19295071
LogD (pH = 7.4)
-0.21961166
Log P
-0.1926
Molar Refractivity
142.0857
Polarizability
57.398525
Polar Surface Area
132.76
Rotatable Bonds
29
Lipinski's Rule of Five
false
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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