Molecule

ID:101776

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₄S
Molecular Mass
258.29416
Exact Mass
258.06742794
Charge
0
InChI
InChI=1S/C10H14N2O4S/c1-8(14)12-9-2-4-10(5-3-9)17(15,16)11-6-7-13/h2-5,11,13H,6-7H2,1H3,(H,12,14)
InChIKey
VUYBWFBHHFQGDM-UHFFFAOYSA-N
Canonic Smiles
OCCNS(=O)(=O)c1ccc(cc1)NC(=O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(NC(=O)C)cc1)NCCO
Calculated Properties
JChem
Acid pKa
10.216285
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.64944637
LogD (pH = 7.4)
-0.6500259
Log P
-0.649439
Molar Refractivity
64.2679
Polarizability
24.876074
Polar Surface Area
95.5
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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