Molecule

ID:57915

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₄S
Molecular Mass
257.3061
Exact Mass
257.07217897
Charge
0
InChI
InChI=1S/C11H15NO4S/c1-9-4-6-10(7-5-9)17(15,16)12-8-2-3-11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)
InChIKey
QCMWSRRLJGMSQP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)NCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5477467
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6257004
LogD (pH = 7.4)
-2.0409184
Log P
1.3200313
Molar Refractivity
63.6928
Polarizability
25.310616
Polar Surface Area
83.47
Rotatable Bonds
5
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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