Molecule
ID:122482
General Information
Molecular Formula
C₁₃H₁₄N₂O₅S₂
Molecular Mass
342.39066
Exact Mass
342.03441356
Charge
0
InChI
InChI=1S/C13H14N2O5S2/c1-19-10-3-5-11(6-4-10)22(17,18)15-13-14-9(8-21-13)7-12(16)20-2/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKey
OBTXHYHNSOIABE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1csc(n1)NS(=O)(=O)c1ccc(cc1)OC
Isomeric Smiles
S(=O)(=O)(Nc1nc(CC(=O)OC)cs1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
6.812035
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7975099
LogD (pH = 7.4)
1.2868863
Log P
1.8157753
Molar Refractivity
79.7398
Polarizability
31.938093
Polar Surface Area
94.59
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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