Molecule

ID:101082

General Information

Structure

MolImage

Molecular Formula

C₅H₇NOS

Molecular Mass

129.18018

Exact Mass

129.02483485

Charge

0

InChI

InChI=1S/C5H7NOS/c1-4-6-5(2-7)3-8-4/h3,7H,2H2,1H3

InChIKey

KRCIFTBSQKDYMH-UHFFFAOYSA-N

Canonic Smiles

Cc1nc(cs1)CO

Isomeric Smiles

n1c(csc1C)CO

Calculated Properties

JChem

Acid pKa

13.945224

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.068668105

LogD (pH = 7.4)

0.06921831

Log P

0.06922545

Molar Refractivity

32.0008

Polarizability

12.368612

Polar Surface Area

33.12

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