Molecule

ID:14246

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₅S
Molecular Mass
259.27892
Exact Mass
259.05144352
Charge
0
InChI
InChI=1S/C10H13NO5S/c1-7-2-4-8(5-3-7)17(15,16)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)
InChIKey
SBKRCXFSPMKXAU-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)NC(C(=O)O)CO
Calculated Properties
JChem
Acid pKa
3.016559
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.1312544
LogD (pH = 7.4)
-3.156775
Log P
0.3162116
Molar Refractivity
60.276
Polarizability
24.164179
Polar Surface Area
103.7
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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