Molecule

ID:52058

General Information

Structure

MolImage

Molecular Formula

C₈H₁₃NO₂S

Molecular Mass

187.25932

Exact Mass

187.06669966

Charge

0

InChI

InChI=1S/C8H13NO2S/c1-8(2,3)11-7(10)4-5-9-6-12/h4-5H2,1-3H3

InChIKey

HEWUEFIMRQQSSL-UHFFFAOYSA-N

Canonic Smiles

S=C=NCCC(=O)OC(C)(C)C

Isomeric Smiles

C(=O)(CCN=C=S)OC(C)(C)C

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.9844998

LogD (pH = 7.4)

1.9844998

Log P

1.9844998

Molar Refractivity

50.6878

Polarizability

20.108835

Polar Surface Area

38.66

Rotatable Bonds

5

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