Molecule

ID:110200

General Information
Structure
MolImage
Molecular Formula
C₃₆H₆₆BaO₄
Molecular Mass
700.23384
Exact Mass
700.40135759
Charge
0
InChI
InChI=1S/2C18H34O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2
InChIKey
BHDOPTZJCSDVJE-UHFFFAOYSA-L
Canonic Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].[Ba+2]
Isomeric Smiles
[Ba+2].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-]
Calculated Properties
JChem
Acid pKa
4.9881673
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.155865
LogD (pH = 7.4)
4.4022083
Log P
6.783798
Molar Refractivity
98.2393
Polarizability
34.058086
Polar Surface Area
40.13
Rotatable Bonds
30
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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