Molecule

ID:8539

General Information

Structure

MolImage

Molecular Formula

C₄H₅NO₂S

Molecular Mass

131.153

Exact Mass

131.00409941

Charge

0

InChI

InChI=1S/C4H5NO2S/c1-7-4(6)2-5-3-8/h2H2,1H3

InChIKey

GOWGDPFDGIPFIK-UHFFFAOYSA-N

Canonic Smiles

COC(=O)CN=C=S

Isomeric Smiles

C(=S)=NCC(=O)OC

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.6935274

LogD (pH = 7.4)

0.6935274

Log P

0.6935274

Molar Refractivity

32.1828

Polarizability

12.769333

Polar Surface Area

38.66

Rotatable Bonds

3

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