Molecule

ID:110686

General Information

Structure

Molecular Formula

C₈H₄Na₂O₄

Molecular Mass

210.0945

Exact Mass

209.99049717

Charge

0

InChI

InChI=1S/C8H6O4.2Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;2*+1/p-2

InChIKey

HQWKKEIVHQXCPI-UHFFFAOYSA-L

Canonic Smiles

[O-]C(=O)c1ccccc1C(=O)[O-].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].[O-]C(=O)c1ccccc1C(=O)[O-]

Calculated Properties

JChem

Acid pKa

2.9412112

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

-1.533879

LogD (pH = 7.4)

-4.100739

Log P

1.2884116

Molar Refractivity

62.2446

Polarizability

14.898578

Polar Surface Area

80.26

Rotatable Bonds

2

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