Molecule

ID:51278

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₄S
Molecular Mass
258.29416
Exact Mass
258.06742794
Charge
0
InChI
InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(15)12-8-11-6(5-17-8)4-7(13)14/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15)
InChIKey
LNUBPLFRRHJPLI-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1scc(n1)CC(=O)O)OC(C)(C)C
Isomeric Smiles
c1(nc(CC(=O)O)cs1)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.4143798
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.16806155
LogD (pH = 7.4)
-1.1507858
Log P
2.2508483
Molar Refractivity
61.9675
Polarizability
23.59624
Polar Surface Area
88.52
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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