Molecule

ID:42852

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₅S
Molecular Mass
284.28838
Exact Mass
284.04669249
Charge
0
InChI
InChI=1S/C11H12N2O5S/c14-10-5-7-12(8-6-10)19(17,18)11-3-1-9(2-4-11)13(15)16/h1-4H,5-8H2
InChIKey
BXFUYAKJRYAMHR-UHFFFAOYSA-N
Canonic Smiles
O=C1CCN(CC1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1cc(ccc1S(=O)(=O)N1CCC(=O)CC1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.517174
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.94957626
LogD (pH = 7.4)
0.94957626
Log P
0.94957626
Molar Refractivity
67.8094
Polarizability
26.175308
Polar Surface Area
100.27
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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