Molecule

ID:82451

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄S₂
Molecular Mass
285.33934
Exact Mass
285.01294984
Charge
0
InChI
InChI=1S/C11H11NO4S2/c1-16-11(13)10-9(12-5-3-4-6-12)8(7-17-10)18(2,14)15/h3-7H,1-2H3
InChIKey
TVNYYCVLLAIJTP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1scc(c1n1cccc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1csc(c1n1cccc1)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
19.513699
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3038
LogD (pH = 7.4)
1.3038
Log P
1.3038
Molar Refractivity
78.7292
Polarizability
27.479643
Polar Surface Area
65.37
Rotatable Bonds
4
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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