Molecule

ID:86154

General Information
Structure
Molecular Formula
C₁₁H₈N₂O₅S
Molecular Mass
280.25662
Exact Mass
280.01539237
Charge
0
InChI
InChI=1S/C11H8N2O5S/c14-8-9-4-3-7-12(9)19(17,18)11-6-2-1-5-10(11)13(15)16/h1-8H
InChIKey
MCTHUUKDTCXRFO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1S(=O)(=O)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1c(cccc1)[N+](=O)[O-])n1c(ccc1)C=O
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.5549916
LogD (pH = 7.4)
1.5549916
Log P
1.5549916
Molar Refractivity
67.6233
Polarizability
25.65959
Polar Surface Area
101.96
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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