Molecule

ID:107459

General Information

Structure

MolImage

Molecular Formula

C₇H₅NaO₄

Molecular Mass

176.10197

Exact Mass

176.00855292

Charge

0

InChI

InChI=1S/C7H6O4.Na/c8-4-2-1-3-5(9)6(4)7(10)11;/h1-3,8-9H,(H,10,11);/q;+1/p-1

InChIKey

AHRCREUHIWVOMK-UHFFFAOYSA-M

Canonic Smiles

[O-]C(=O)c1c(O)cccc1O.[Na+]

Isomeric Smiles

[Na+].Oc1cccc(O)c1C(=O)[O-]

Calculated Properties

JChem

Acid pKa

1.5141996

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-1.0755844

LogD (pH = 7.4)

-1.2038629

Log P

2.323698

Molar Refractivity

48.1131

Polarizability

13.875576

Polar Surface Area

80.59

Rotatable Bonds

1

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