Molecule

ID:18255

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄S
Molecular Mass
255.29022
Exact Mass
255.0565289
Charge
0
InChI
InChI=1S/C11H13NO4S/c1-17(15,16)12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey
NIVCCCWZONRAOW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1c2c(cc(C(=O)O)cc2)CCC1)C
Calculated Properties
JChem
Acid pKa
4.453122
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3706836
LogD (pH = 7.4)
-2.1343927
Log P
0.71210116
Molar Refractivity
62.8047
Polarizability
24.671759
Polar Surface Area
74.68
Rotatable Bonds
1
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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