Molecule

ID:80334

General Information

Structure

Molecular Formula

C₅H₂Cl₄N₂

Molecular Mass

231.89478

Exact Mass

229.89720879

Charge

0

InChI

InChI=1S/C5H2Cl4N2/c6-1-2(7)4(9)11-5(10)3(1)8/h(H2,10,11)

InChIKey

UNFHNOMCUBAGRI-UHFFFAOYSA-N

Canonic Smiles

Clc1c(N)nc(c(c1Cl)Cl)Cl

Isomeric Smiles

n1c(c(c(c(c1Cl)Cl)Cl)Cl)N

Calculated Properties

JChem

Acid pKa

19.339552

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

3.1574607

LogD (pH = 7.4)

3.157461

Log P

3.157461

Molar Refractivity

49.1955

Polarizability

18.518578

Polar Surface Area

38.91

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity