Molecule

ID:57803

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c15-13(16)11-5-7-12(8-6-11)19(17,18)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2,(H,15,16)
InChIKey
HLSLLBRKHGBLQG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCCCC1)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.534347
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.020516224
LogD (pH = 7.4)
-1.3856943
Log P
1.9791465
Molar Refractivity
72.0085
Polarizability
28.301424
Polar Surface Area
74.68
Rotatable Bonds
2
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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