Molecule

ID:107802

General Information

Structure

MolImage

Molecular Formula

C₂₄H₄₆BaO₄

Molecular Mass

535.94664

Exact Mass

536.24485695

Charge

0

InChI

InChI=1S/2C12H24O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2*2-11H2,1H3,(H,13,14);/q;;+2/p-2

InChIKey

RYTAZQLUNUCPFQ-UHFFFAOYSA-L

Canonic Smiles

CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].[Ba+2]

Isomeric Smiles

[Ba+2].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-]

Calculated Properties

JChem

Acid pKa

4.9520197

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

3.8225026

LogD (pH = 7.4)

2.0633676

Log P

4.478308

Molar Refractivity

69.5167

Polarizability

23.230707

Polar Surface Area

40.13

Rotatable Bonds

20

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