Molecule

ID:31599

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₄S
Molecular Mass
297.36996
Exact Mass
297.10347909
Charge
0
InChI
InChI=1S/C14H19NO4S/c16-14(17)12-6-8-13(9-7-12)20(18,19)15-10-11-4-2-1-3-5-11/h6-9,11,15H,1-5,10H2,(H,16,17)
InChIKey
SECGGHXAKYHWQI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)S(=O)(=O)NCC1CCCCC1
Isomeric Smiles
S(=O)(=O)(NCC1CCCCC1)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.5390925
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6207542
LogD (pH = 7.4)
-0.78890246
Log P
2.5748188
Molar Refractivity
76.1138
Polarizability
30.132483
Polar Surface Area
83.47
Rotatable Bonds
4
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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