Molecule
ID:26764
General Information
Molecular Formula
C₁₃H₁₉NO₄S
Molecular Mass
285.35926
Exact Mass
285.10347909
Charge
0
InChI
InChI=1S/C13H19NO4S/c1-4-7-8-9(12(15)17-5-2)11(14)19-10(8)13(16)18-6-3/h4-7,14H2,1-3H3
InChIKey
NVMYTFQCZHBAPZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(c(c1CCC)C(=O)OCC)N
Isomeric Smiles
c1(c(sc(c1CCC)C(=O)OCC)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.950145
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9963257
LogD (pH = 7.4)
3.9963257
Log P
3.9963257
Molar Refractivity
74.5992
Polarizability
28.200739
Polar Surface Area
78.62
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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