Molecule

ID:68027

General Information

Structure

MolImage

Molecular Formula

C₅H₃ClO₂S

Molecular Mass

162.59412

Exact Mass

161.95422802

Charge

0

InChI

InChI=1S/C5H3ClO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)

InChIKey

POVPYUUZOZBLOH-UHFFFAOYSA-N

Canonic Smiles

Clc1scc(c1)C(=O)O

Isomeric Smiles

c1c(cc(s1)Cl)C(=O)O

Calculated Properties

JChem

Acid pKa

3.5331678

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.22154586

LogD (pH = 7.4)

-1.1839011

Log P

2.1813114

Molar Refractivity

34.3847

Polarizability

13.441346

Polar Surface Area

37.3

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