Molecule

ID:26275

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄S
Molecular Mass
271.33268
Exact Mass
271.08782903
Charge
0
InChI
InChI=1S/C12H17NO4S/c1-4-6-17-11(14)8-7(3)9(18-10(8)13)12(15)16-5-2/h4-6,13H2,1-3H3
InChIKey
XETZILRZRLFFIY-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)sc(c1C)C(=O)OCC
Isomeric Smiles
c1(c(sc(c1C)C(=O)OCC)N)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
15.965497
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.629711
LogD (pH = 7.4)
3.629711
Log P
3.629711
Molar Refractivity
69.9212
Polarizability
26.374737
Polar Surface Area
78.62
Rotatable Bonds
7
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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