Molecule

ID:82344

General Information

Structure

MolImage

Molecular Formula

C₉H₁₁NS₂

Molecular Mass

197.32034

Exact Mass

197.03329136

Charge

0

InChI

InChI=1S/C9H11NS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6,10H2

InChIKey

LVTRNWONBRLAEI-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(cc1)C1SCCS1

Isomeric Smiles

S1C(c2ccc(cc2)N)SCC1

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.1836343

LogD (pH = 7.4)

2.210219

Log P

2.2105687

Molar Refractivity

58.6418

Polarizability

22.402298

Polar Surface Area

26.02

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