Molecule

ID:135777

General Information
Structure
MolImage
Molecular Formula
C₄₃H₆₈B₂O₄
Molecular Mass
670.61962
Exact Mass
670.53037146
Charge
0
InChI
InChI=1S/C43H68B2O4/c1-3-5-7-9-11-13-15-17-19-21-29-43(30-22-20-18-16-14-12-10-8-6-4-2)41-35-37(44-46-31-23-32-47-44)25-27-39(41)40-28-26-38(36-42(40)43)45-48-33-24-34-49-45/h25-28,35-36H,3-24,29-34H2,1-2H3
InChIKey
UUBYUEHUVKVOBO-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(ccc2c2c1cc(cc2)B1OCCCO1)B1OCCCO1
Isomeric Smiles
B1(OCCCO1)c1ccc2c(c1)C(c1c2ccc(c1)B1OCCCO1)(CCCCCCCCCCCC)CCCCCCCCCCCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
15.094
LogD (pH = 7.4)
15.094
Log P
15.094
Molar Refractivity
208.4265
Polarizability
82.944176
Polar Surface Area
36.92
Rotatable Bonds
24
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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