Molecule

ID:35449

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c1-4-14-9(13)10-8-7(6(3)12)5(2)11-15-8/h4H2,1-3H3,(H,10,13)
InChIKey
JDCAMRDRXRPOOD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Nc1snc(c1C(=O)C)C
Isomeric Smiles
c1(c(c(ns1)C)C(=O)C)NC(=O)OCC
Calculated Properties
JChem
Acid pKa
10.904797
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0115826
LogD (pH = 7.4)
1.0115521
Log P
1.0116824
Molar Refractivity
57.3884
Polarizability
21.18163
Polar Surface Area
68.29
Rotatable Bonds
4
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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