Molecule

ID:41120

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄S
Molecular Mass
255.29022
Exact Mass
255.0565289
Charge
0
InChI
InChI=1S/C11H13NO4S/c13-11(14)9-1-3-10(4-2-9)12-5-7-17(15,16)8-6-12/h1-4H,5-8H2,(H,13,14)
InChIKey
CEQTXJDEBJMUCN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)N1CCS(=O)(=O)CC1
Isomeric Smiles
S1(=O)(=O)CCN(c2ccc(C(=O)O)cc2)CC1
Calculated Properties
JChem
Acid pKa
4.7082086
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.4568383
LogD (pH = 7.4)
-2.2345576
Log P
0.39922938
Molar Refractivity
63.3446
Polarizability
24.68451
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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