Molecule

ID:57703

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄S
Molecular Mass
271.33268
Exact Mass
271.08782903
Charge
0
InChI
InChI=1S/C12H17NO4S/c1-6-7(10(14)16-5)9(13)18-8(6)11(15)17-12(2,3)4/h13H2,1-5H3
InChIKey
MJNXDMVHOIXXKK-UHFFFAOYSA-N
Canonic Smiles
COC(=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)OC
Calculated Properties
JChem
Acid pKa
15.964312
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4475322
LogD (pH = 7.4)
3.4475322
Log P
3.4475322
Molar Refractivity
69.7056
Polarizability
26.374718
Polar Surface Area
78.62
Rotatable Bonds
5
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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