Molecule

ID:111655

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆BaO₅
Molecular Mass
353.55804
Exact Mass
354.00502061
Charge
0
InChI
InChI=1S/2C5H8O2.Ba.H2O/c2*1-4(6)3-5(2)7;;/h2*3,6H,1-2H3;;1H2/q;;+2;/p-2
InChIKey
HYRVTHFPMWHAEG-UHFFFAOYSA-L
Canonic Smiles
C/C(=C\C(=O)C)/O[Ba]O/C(=C/C(=O)C)/C.O
Isomeric Smiles
O.CC(=O)/C=C(\C)/O[Ba]O/C(=C/C(=O)C)/C
Calculated Properties
JChem
Acid pKa
19.13614
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.5046
LogD (pH = 7.4)
0.5046
Log P
0.5046
Molar Refractivity
54.8498
Polarizability
25.642029
Polar Surface Area
52.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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