Molecule

ID:59151

General Information

Structure

Molecular Formula

C₉H₇NO₃S

Molecular Mass

209.22178

Exact Mass

209.01466409

Charge

0

InChI

InChI=1S/C9H7NO3S/c11-14(12,13)9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,11,12,13)

InChIKey

ZKIHLVYBGPFUAD-UHFFFAOYSA-N

Canonic Smiles

OS(=O)(=O)c1ccc2c(n1)cccc2

Isomeric Smiles

c1ccc2c(c1)ccc(n2)S(=O)(=O)O

Calculated Properties

JChem

Acid pKa

-2.7550457

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-0.47014028

LogD (pH = 7.4)

-0.47013414

Log P

-0.7645089

Molar Refractivity

50.9153

Polarizability

21.528662

Polar Surface Area

67.26

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