Molecule

ID:52014

General Information

Structure

MolImage

Molecular Formula

C₄H₃NS

Molecular Mass

97.13832

Exact Mass

96.9986201

Charge

0

InChI

InChI=1S/C4H3NS/c1-2-3-5-4-6/h1H,3H2

InChIKey

XCXOHPXTLZMKQJ-UHFFFAOYSA-N

Canonic Smiles

C#CCN=C=S

Isomeric Smiles

C(C#C)N=C=S

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.2977331

LogD (pH = 7.4)

1.2977331

Log P

1.2977331

Molar Refractivity

28.9093

Polarizability

10.883256

Polar Surface Area

12.36

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