Molecule

ID:58897

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄S
Molecular Mass
296.34214
Exact Mass
296.083078
Charge
0
InChI
InChI=1S/C13H16N2O4S/c1-3-18-11(16)9-5-7-10(8-6-9)14-12(20)15-13(17)19-4-2/h5-8H,3-4H2,1-2H3,(H2,14,15,17,20)
InChIKey
NGGJARWPIYFZNB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NC(=S)Nc1ccc(cc1)C(=O)OCC
Isomeric Smiles
C(=S)(NC(=O)OCC)Nc1ccc(C(=O)OCC)cc1
Calculated Properties
JChem
Acid pKa
8.067923
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0911152
LogD (pH = 7.4)
3.0081148
Log P
3.0922725
Molar Refractivity
80.3006
Polarizability
30.449995
Polar Surface Area
76.66
Rotatable Bonds
6
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
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References
Bioactivity
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