Molecule

ID:78413

General Information

Structure

Molecular Formula

C₇H₇NO₄S

Molecular Mass

201.19978

Exact Mass

201.00957871

Charge

0

InChI

InChI=1S/C7H7NO4S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3

InChIKey

VAUDOALZTARJIW-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccccc1S(=O)(=O)C

Isomeric Smiles

[N+](=O)(c1c(cccc1)S(=O)(=O)C)[O-]

Calculated Properties

JChem

Acid pKa

19.504745

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

0.75353855

LogD (pH = 7.4)

0.75353855

Log P

0.75353855

Molar Refractivity

47.3863

Polarizability

18.291004

Polar Surface Area

79.96

Rotatable Bonds

2

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