Molecule

ID:117875

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃S
Molecular Mass
240.27888
Exact Mass
240.05686325
Charge
0
InChI
InChI=1S/C10H12N2O3S/c1-5(13)11-10-12-8-6(9(14)15)3-2-4-7(8)16-10/h6H,2-4H2,1H3,(H,14,15)(H,11,12,13)
InChIKey
WUCUXHMWENQAFO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1sc2c(n1)C(CCC2)C(=O)O
Isomeric Smiles
c12nc(sc2CCCC1C(=O)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.9729676
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.2116869
LogD (pH = 7.4)
-1.4272956
Log P
1.7472874
Molar Refractivity
58.8909
Polarizability
22.061708
Polar Surface Area
79.29
Rotatable Bonds
2
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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