Molecule

ID:66572

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c1-9(2,3)14-8(13)11-7-10-6(4-12)5-15-7/h4-5H,1-3H3,(H,10,11,13)
InChIKey
WJJQIZYBOFGKLA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1csc(n1)NC(=O)OC(C)(C)C
Isomeric Smiles
s1c(nc(c1)C=O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.0937
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6142943
LogD (pH = 7.4)
2.614287
Log P
2.6142952
Molar Refractivity
57.2307
Polarizability
21.25369
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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