Molecule

ID:18217

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c1-3-15-9-10-5(2)6(4-7(12)13)8(14)11-9/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey
SFWHLXMGUPJZPD-UHFFFAOYSA-N
Canonic Smiles
CCSc1nc(C)c(c(=O)[nH]1)CC(=O)O
Isomeric Smiles
c1(c(=O)[nH]c(nc1C)SCC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.1129174
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.561614
LogD (pH = 7.4)
-2.2510655
Log P
0.8398168
Molar Refractivity
58.5094
Polarizability
21.957443
Polar Surface Area
78.76
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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