Molecule

ID:10995

General Information

Structure

MolImage

Molecular Formula

C₄HCl₂NO₂S

Molecular Mass

198.02724

Exact Mass

196.91050464

Charge

0

InChI

InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)7-10-3(1)6/h(H,8,9)

InChIKey

ZFEHQZVNKOESSZ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1nsc(c1Cl)Cl

Isomeric Smiles

c1(c(nsc1Cl)C(=O)O)Cl

Calculated Properties

JChem

Acid pKa

3.0128374

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.09049419

LogD (pH = 7.4)

-1.1126717

Log P

2.3603778

Molar Refractivity

37.6527

Polarizability

14.769527

Polar Surface Area

50.19

Rotatable Bonds

1

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