Molecule

ID:28556

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄S
Molecular Mass
255.29022
Exact Mass
255.0565289
Charge
0
InChI
InChI=1S/C11H13NO4S/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-17(12,15)16/h1-2,5-6H,3-4,7-8H2,(H,13,14)
InChIKey
TWGHPFNNZIONQR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1N1CCCCS1(=O)=O
Isomeric Smiles
S1(=O)(=O)N(c2c(C(=O)O)cccc2)CCCC1
Calculated Properties
JChem
Acid pKa
3.5024917
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2036482
LogD (pH = 7.4)
-2.589009
Log P
0.78563064
Molar Refractivity
62.5589
Polarizability
24.676262
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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