Molecule

ID:116608

General Information

Structure

Molecular Formula

C₅H₉NO₂S

Molecular Mass

147.19546

Exact Mass

147.03539953

Charge

0

InChI

InChI=1S/C5H9NO2S/c1-7-5(8-2)3-6-4-9/h5H,3H2,1-2H3

InChIKey

LMLTWPRCKDMKLQ-UHFFFAOYSA-N

Canonic Smiles

COC(CN=C=S)OC

Isomeric Smiles

C(=S)=NCC(OC)OC

Calculated Properties

JChem

Acid pKa

17.580645

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.3015771

LogD (pH = 7.4)

1.3015771

Log P

1.3015771

Molar Refractivity

38.1537

Polarizability

15.212774

Polar Surface Area

30.82

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