Molecule

ID:16425

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄S
Molecular Mass
255.29022
Exact Mass
255.0565289
Charge
0
InChI
InChI=1S/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)
InChIKey
LTIXOYIZMIXNIK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1
Isomeric Smiles
c1(S(=O)(=O)N2CCCC2)ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5343468
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8686213
LogD (pH = 7.4)
-2.2748315
Log P
1.0900091
Molar Refractivity
62.8065
Polarizability
24.645454
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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