Molecule

ID:112568

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₃O₆S₂
Molecular Mass
374.41264
Exact Mass
374.04805225
Charge
0
InChI
InChI=1S/C13H16N3O6S2/c17-13(16(23,24)10-4-2-1-3-5-10)22-12-7-6-9(14(18)19)8-11(12)15(20)21/h6-8,10,23-24H,1-5H2
InChIKey
QITPMVIRXJGVRQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1OC(=O)[N](C1CCCCC1)(S)S)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(OC(=O)[N](S)(S)C2CCCCC2)c(c1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
0
H Donor
0
Molar Refractivity
88.739
Polar Surface Area
117.94
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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