Molecule

ID:21969

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₅S
Molecular Mass
217.19918
Exact Mass
217.00449333
Charge
0
InChI
InChI=1S/C7H7NO5S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3
InChIKey
SFPGVYIDXBKMAD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)C)O
Isomeric Smiles
c1c(cc(c(c1)O)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.350992
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7246324
LogD (pH = 7.4)
-0.60898226
Log P
1.0999732
Molar Refractivity
49.3672
Polarizability
18.971264
Polar Surface Area
100.19
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
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