Molecule

ID:14301

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₄S
Molecular Mass
257.3061
Exact Mass
257.07217897
Charge
0
InChI
InChI=1S/C11H15NO4S/c1-8-4-9(2)6-10(5-8)12(7-11(13)14)17(3,15)16/h4-6H,7H2,1-3H3,(H,13,14)
InChIKey
OQUXVZYPPBRNBL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(S(=O)(=O)C)c1cc(C)cc(c1)C
Isomeric Smiles
N(c1cc(cc(c1)C)C)(CC(=O)O)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
3.6219437
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7992976
LogD (pH = 7.4)
-2.2603683
Log P
1.0748872
Molar Refractivity
63.8049
Polarizability
25.26668
Polar Surface Area
74.68
Rotatable Bonds
3
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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