Molecule

ID:53542

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₄S
Molecular Mass
273.34856
Exact Mass
273.10347909
Charge
0
InChI
InChI=1S/C12H19NO4S/c1-8-4-3-5-10(12(16)17)13(8)11(15)6-7-18-9(2)14/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKey
JHFOAISYWJRTIM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)SCCC(=O)N1C(C)CCCC1C(=O)O
Isomeric Smiles
N1(C(=O)CCSC(=O)C)C(C(=O)O)CCCC1C
Calculated Properties
JChem
Acid pKa
3.8374238
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7803813
LogD (pH = 7.4)
-2.3591132
Log P
0.8856862
Molar Refractivity
68.548
Polarizability
27.079384
Polar Surface Area
74.68
Rotatable Bonds
5
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
References
Bioactivity
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