Molecule

ID:21977

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₅S
Molecular Mass
231.22576
Exact Mass
231.02014339
Charge
0
InChI
InChI=1S/C8H9NO5S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3
InChIKey
SGMLLKMQYTWRJX-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])O
Isomeric Smiles
c1c(cc(c(c1)O)[N+](=O)[O-])S(=O)(=O)CC
Calculated Properties
JChem
Acid pKa
4.5795655
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.029136945
LogD (pH = 7.4)
-0.92583126
Log P
0.9589704
Molar Refractivity
54.0328
Polarizability
20.78305
Polar Surface Area
100.19
Rotatable Bonds
3
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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