Molecule

ID:118512

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₄S
Molecular Mass
241.26364
Exact Mass
241.04087884
Charge
0
InChI
InChI=1S/C10H11NO4S/c12-10(13)7-1-3-8(4-2-7)11-16(14,15)9-5-6-9/h1-4,9,11H,5-6H2,(H,12,13)
InChIKey
KMXLHGRCBULTPB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)NS(=O)(=O)C1CC1
Isomeric Smiles
S(=O)(=O)(C1CC1)Nc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.4976134
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.2683379
LogD (pH = 7.4)
-2.0354395
Log P
0.7739109
Molar Refractivity
57.4562
Polarizability
22.85044
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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