Molecule

ID:92668

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄B₂O₁₂
Molecular Mass
429.97656
Exact Mass
430.14538701
Charge
0
InChI
InChI=1S/C16H24B2O12/c1-5-23-13(19)9-10(14(20)24-6-2)28-17(27-9)18-29-11(15(21)25-7-3)12(30-18)16(22)26-8-4/h9-12H,5-8H2,1-4H3
InChIKey
LJOXKUBPSYCAFX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1OB(OC1C(=O)OCC)B1OC(C(O1)C(=O)OCC)C(=O)OCC
Isomeric Smiles
B1(B2OC(C(O2)C(=O)OCC)C(=O)OCC)OC(C(O1)C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
3.0552
LogD (pH = 7.4)
3.0552
Log P
3.0552
Molar Refractivity
85.64
Polarizability
38.896294
Polar Surface Area
142.12
Rotatable Bonds
13
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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