Molecule

ID:102009

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄S
Molecular Mass
255.29022
Exact Mass
255.0565289
Charge
0
InChI
InChI=1S/C11H13NO4S/c1-2-16-7-3-4-8(11(12)15)9(5-7)17-6-10(13)14/h3-5H,2,6H2,1H3,(H2,12,15)(H,13,14)
InChIKey
XETNLDWLMNXRIA-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1)SCC(=O)O)C(=O)N
Isomeric Smiles
c1(c(SCC(=O)O)cc(cc1)OCC)C(=O)N
Calculated Properties
JChem
Acid pKa
3.5777795
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0989065
LogD (pH = 7.4)
-2.532779
Log P
0.81788933
Molar Refractivity
65.3393
Polarizability
24.837637
Polar Surface Area
89.62
Rotatable Bonds
6
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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