Molecule

ID:67996

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₅S
Molecular Mass
228.18206
Exact Mass
227.98409224
Charge
0
InChI
InChI=1S/C7H4N2O5S/c10-7-5-2-1-4(9(11)12)3-6(5)15(13,14)8-7/h1-3H,(H,8,10)
InChIKey
HZZFBUZSKAVIOV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)S(=O)(=O)NC2=O
Isomeric Smiles
S1(=O)(=O)NC(=O)c2c1cc(cc2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.7968626
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.54752713
LogD (pH = 7.4)
-0.55406266
Log P
0.3887977
Molar Refractivity
48.7148
Polarizability
18.740587
Polar Surface Area
106.38
Rotatable Bonds
1
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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