Molecule

ID:43563

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄S
Molecular Mass
216.21442
Exact Mass
216.02047775
Charge
0
InChI
InChI=1S/C7H8N2O4S/c1-8-14(12,13)7-5-3-2-4-6(7)9(10)11/h2-5,8H,1H3
InChIKey
DLJPYODODWSDBI-UHFFFAOYSA-N
Canonic Smiles
CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
c1ccc(c(c1)S(=O)(=O)NC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.641102
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7426589
LogD (pH = 7.4)
0.72153175
Log P
0.74293685
Molar Refractivity
50.4373
Polarizability
19.457483
Polar Surface Area
91.99
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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