Molecule

ID:22196

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₄S
Molecular Mass
297.36996
Exact Mass
297.10347909
Charge
0
InChI
InChI=1S/C14H19NO4S/c1-10-9-12(20(2,18)19)3-4-13(10)15-7-5-11(6-8-15)14(16)17/h3-4,9,11H,5-8H2,1-2H3,(H,16,17)
InChIKey
OHUXRYMPVFPNCF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(cc1C)S(=O)(=O)C
Isomeric Smiles
c1c(ccc(c1C)N1CCC(CC1)C(=O)O)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
4.155173
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.056232996
LogD (pH = 7.4)
-1.6788108
Log P
1.0536232
Molar Refractivity
77.9133
Polarizability
30.089445
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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