Molecule

ID:59896

General Information

Structure

MolImage

Molecular Formula

C₆H₇NO₂S

Molecular Mass

157.19028

Exact Mass

157.01974947

Charge

0

InChI

InChI=1S/C6H7NO2S/c1-3-5(6(8)9)7-4(2)10-3/h1-2H3,(H,8,9)

InChIKey

AFHYBEFNQLGRFV-UHFFFAOYSA-N

Canonic Smiles

Cc1sc(c(n1)C(=O)O)C

Isomeric Smiles

c1(nc(sc1C)C)C(=O)O

Calculated Properties

JChem

Acid pKa

3.1673472

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-1.0096762

LogD (pH = 7.4)

-2.0290046

Log P

1.1817195

Molar Refractivity

37.6476

Polarizability

14.095849

Polar Surface Area

50.19

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