Molecule

ID:43468

General Information

Structure

Molecular Formula

C₅H₃ClN₂O₂S

Molecular Mass

190.60752

Exact Mass

189.96037603

Charge

0

InChI

InChI=1S/C5H3ClN2O2S/c6-4-1-3(8(9)10)2-7-5(4)11/h1-2H,(H,7,11)

InChIKey

MJUVUYBYAXQFKE-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cnc(c(c1)Cl)S

Isomeric Smiles

[N+](=O)(c1cc(c(nc1)S)Cl)[O-]

Calculated Properties

JChem

Acid pKa

6.1128044

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.8964361

LogD (pH = 7.4)

0.91526186

Log P

1.987267

Molar Refractivity

44.3539

Polarizability

16.405472

Polar Surface Area

58.71

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