Molecule

ID:11197

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₄S
Molecular Mass
258.29416
Exact Mass
258.06742794
Charge
0
InChI
InChI=1S/C10H14N2O4S/c1-5(2)7-8(15)11-10(12-9(7)16)17-4-3-6(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H2,11,12,15,16)
InChIKey
SMKGDVZLKAQNHT-UHFFFAOYSA-N
Canonic Smiles
CC(c1c(O)nc([nH]c1=O)SCCC(=O)O)C
Isomeric Smiles
n1c(c(c(=O)[nH]c1SCCC(=O)O)C(C)C)O
Calculated Properties
JChem
Acid pKa
3.7289097
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.034566198
LogD (pH = 7.4)
-1.7403382
Log P
1.7391746
Molar Refractivity
72.8874
Polarizability
24.459991
Polar Surface Area
98.99
Rotatable Bonds
5
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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