Molecule

ID:44505

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₄S₂
Molecular Mass
279.33652
Exact Mass
279.03474791
Charge
0
InChI
InChI=1S/C8H13N3O4S2/c1-8(2,3)15-7(12)11-17(13,14)10-6-9-4-5-16-6/h4-5H,1-3H3,(H,9,10)(H,11,12)
InChIKey
LYETXMBDTWTZAR-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NS(=O)(=O)Nc1nccs1
Isomeric Smiles
S(=O)(=O)(NC(=O)OC(C)(C)C)Nc1nccs1
Calculated Properties
JChem
Acid pKa
2.9102986
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.044967946
LogD (pH = 7.4)
-0.15627019
Log P
0.3761795
Molar Refractivity
61.1927
Polarizability
24.78037
Polar Surface Area
97.39
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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