Molecule

ID:70452

General Information

Structure

MolImage

Molecular Formula

C₄H₂Cl₂N₂O

Molecular Mass

164.97748

Exact Mass

163.95441805

Charge

0

InChI

InChI=1S/C4H2Cl2N2O/c5-2-1-3(9)8-4(6)7-2/h1H,(H,7,8,9)

InChIKey

PVXOAKRQJOOIQX-UHFFFAOYSA-N

Canonic Smiles

Clc1nc(Cl)[nH]c(=O)c1

Isomeric Smiles

c1([nH]c(=O)cc(n1)Cl)Cl

Calculated Properties

JChem

Acid pKa

4.8151298

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.59140754

LogD (pH = 7.4)

0.23267524

Log P

1.166954

Molar Refractivity

44.9129

Polarizability

13.004867

Polar Surface Area

41.46

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity