Molecule

ID:11088

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₄S
Molecular Mass
297.36996
Exact Mass
297.10347909
Charge
0
InChI
InChI=1S/C14H19NO4S/c1-10-2-8-13(9-3-10)20(18,19)15-12-6-4-11(5-7-12)14(16)17/h2-3,8-9,11-12,15H,4-7H2,1H3,(H,16,17)
InChIKey
PKHCQZVVYAPDCE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC(CC1)NS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(NC1CCC(C(=O)O)CC1)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.595103
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.43830308
LogD (pH = 7.4)
-1.0067431
Log P
2.3383892
Molar Refractivity
75.4079
Polarizability
30.086296
Polar Surface Area
83.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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