Molecule

ID:57697

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₄S
Molecular Mass
285.35926
Exact Mass
285.10347909
Charge
0
InChI
InChI=1S/C13H19NO4S/c1-6-17-11(15)8-7(2)9(19-10(8)14)12(16)18-13(3,4)5/h6,14H2,1-5H3
InChIKey
BIYRGKXJVULHKF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc(c1C)C(=O)OC(C)(C)C
Isomeric Smiles
c1(c(sc(c1C)C(=O)OC(C)(C)C)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.958479
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8043401
LogD (pH = 7.4)
3.8043401
Log P
3.8043401
Molar Refractivity
74.4542
Polarizability
28.200857
Polar Surface Area
78.62
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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