Molecule

ID:106964

General Information

Structure

Molecular Formula

C₆H₁₀BaO₆

Molecular Mass

315.467

Exact Mass

315.95298504

Charge

0

InChI

InChI=1S/2C3H6O3.Ba/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2

InChIKey

HLKMEIITONDPGG-UHFFFAOYSA-L

Canonic Smiles

CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ba+2]

Isomeric Smiles

[Ba+2].CC(O)C(=O)[O-].CC(O)C(=O)[O-]

Calculated Properties

JChem

Acid pKa

3.7849424

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-2.1885695

LogD (pH = 7.4)

-3.7410624

Log P

-0.4718295

Molar Refractivity

29.6769

Polarizability

7.4274864

Polar Surface Area

60.36

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

References

Bioactivity