Molecule

ID:90644

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)5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
InChIKey
WPYHDEFQVGUCQZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1O)S(=O)(=O)C
Isomeric Smiles
Oc1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.5860376
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.47468936
LogD (pH = 7.4)
-1.4344836
Log P
0.44997323
Molar Refractivity
49.3672
Polarizability
18.97161
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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