Molecule

ID:112287

General Information
Structure
MolImage
Molecular Formula
C₃₆H₇₀BaO₆
Molecular Mass
736.2644
Exact Mass
736.42248696
Charge
0
InChI
InChI=1S/2C18H36O3.Ba/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*17,19H,2-16H2,1H3,(H,20,21);/q;;+2/p-2
InChIKey
LHCFNZQTNGWZED-UHFFFAOYSA-L
Canonic Smiles
CCCCCCC(CCCCCCCCCCC(=O)O[Ba]OC(=O)CCCCCCCCCCC(CCCCCC)O)O
Isomeric Smiles
CCCCCCC(O)CCCCCCCCCCC(=O)O[Ba]OC(=O)CCCCCCCCCCC(O)CCCCCC
Calculated Properties
JChem
Acid pKa
18.484173
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
10.116
LogD (pH = 7.4)
10.116
Log P
10.116
Molar Refractivity
174.055
Polarizability
74.832825
Polar Surface Area
93.06
Rotatable Bonds
36
Lipinski's Rule of Five
false
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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