Molecule

ID:27353

General Information
Structure
Molecular Formula
C₆H₇N₃O₄S
Molecular Mass
217.20248
Exact Mass
217.01572672
Charge
0
InChI
InChI=1S/C6H7N3O4S/c7-8-14(12,13)6-3-1-5(2-4-6)9(10)11/h1-4,8H,7H2
InChIKey
QSFQGKRLZCXSPE-UHFFFAOYSA-N
Canonic Smiles
NNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(NN)c1ccc([N+](=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
9.431737
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.22309844
LogD (pH = 7.4)
0.25026268
Log P
0.22278509
Molar Refractivity
50.0247
Polarizability
19.074217
Polar Surface Area
118.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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