Molecule

ID:89683

General Information

Structure

Molecular Formula

C₅H₅NO₃S

Molecular Mass

159.1631

Exact Mass

158.99901403

Charge

0

InChI

InChI=1S/C5H5NO3S/c7-10(8,9)5-1-3-6-4-2-5/h1-4H,(H,7,8,9)

InChIKey

PTWLOSARXIJRRJ-UHFFFAOYSA-N

Canonic Smiles

OS(=O)(=O)c1ccncc1

Isomeric Smiles

n1ccc(cc1)S(=O)(=O)O

Calculated Properties

JChem

Acid pKa

-5.4356184

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-2.4348392

LogD (pH = 7.4)

-2.4398532

Log P

-2.2252133

Molar Refractivity

34.5236

Polarizability

14.12562

Polar Surface Area

67.26

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

Bioactivity