Molecule

ID:112809

General Information
Structure
MolImage
Molecular Formula
C₄₀H₅₈BaO₄
Molecular Mass
740.21312
Exact Mass
740.33875734
Charge
0
InChI
InChI=1S/2C20H30O2.Ba/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;+2/p-2/t2*16-,17?,19-,20+;/m11./s1
InChIKey
ZQGVSNSRNASLMU-ZTYDOUOLSA-L
Canonic Smiles
CC(C1=CC2=CCC3[C@]([C@@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.CC(C1=CC2=CCC3[C@]([C@@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.[Ba+2]
Isomeric Smiles
[Ba+2].[C@@H]12CCC(=CC1=CCC1[C@](C)(CCC[C@]21C)C(=O)[O-])C(C)C.[C@@H]12CCC(=CC1=CCC1[C@](C)(CCC[C@]21C)C(=O)[O-])C(C)C
Calculated Properties
JChem
Acid pKa
4.589813
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9930508
LogD (pH = 7.4)
2.2175677
Log P
4.952565
Molar Refractivity
102.0513
Polarizability
35.30517
Polar Surface Area
40.13
Rotatable Bonds
4
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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