Molecule

ID:110027

General Information

Structure

MolImage

Molecular Formula

C₆H₂Cl₃NaO

Molecular Mass

219.42825

Exact Mass

217.90689201

Charge

0

InChI

InChI=1S/C6H3Cl3O.Na/c7-3-1-2-4(10)6(9)5(3)8;/h1-2,10H;/q;+1/p-1

InChIKey

YFPNAQYEHBHHHI-UHFFFAOYSA-M

Canonic Smiles

[O-]c1ccc(c(c1Cl)Cl)Cl.[Na+]

Isomeric Smiles

[Na+].[O-]c1ccc(Cl)c(Cl)c1Cl

Calculated Properties

JChem

Acid pKa

6.945576

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.466634

LogD (pH = 7.4)

2.9056396

Log P

3.4818146

Molar Refractivity

53.0036

Polarizability

16.473936

Polar Surface Area

23.06

Rotatable Bonds

0

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