Molecule

ID:51955

General Information

Structure

MolImage

Molecular Formula

C₅H₇NO₂S

Molecular Mass

145.17958

Exact Mass

145.01974947

Charge

0

InChI

InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3

InChIKey

IYPSSPPKMLXXRN-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)CN=C=S

Isomeric Smiles

C(=O)(CN=C=S)OCC

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.0503354

LogD (pH = 7.4)

1.0503354

Log P

1.0503354

Molar Refractivity

36.9314

Polarizability

14.600455

Polar Surface Area

38.66

Rotatable Bonds

4

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