Molecule

ID:43074

General Information

Structure

MolImage

Molecular Formula

C₆H₄N₂S

Molecular Mass

136.17436

Exact Mass

136.00951914

Charge

0

InChI

InChI=1S/C6H4N2S/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)

InChIKey

VKEKYGNDJZUZTL-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cccnc1S

Isomeric Smiles

c1cnc(c(c1)C#N)S

Calculated Properties

JChem

Acid pKa

6.7545924

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.2767203

LogD (pH = 7.4)

0.6319116

Log P

1.2993343

Molar Refractivity

37.946

Polarizability

14.321619

Polar Surface Area

36.68

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