Molecule

ID:113661

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄S
Molecular Mass
243.27952
Exact Mass
243.0565289
Charge
0
InChI
InChI=1S/C10H13NO4S/c1-7-3-4-8(2)9(5-7)16(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)
InChIKey
LQBDYUYIAIGJGX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNS(=O)(=O)c1cc(C)ccc1C
Isomeric Smiles
S(=O)(=O)(c1c(ccc(c1)C)C)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2203636
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.95036805
LogD (pH = 7.4)
-2.1343765
Log P
1.3077787
Molar Refractivity
59.2796
Polarizability
23.412458
Polar Surface Area
83.47
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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