Molecule

ID:117391

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₂S
Molecular Mass
224.27948
Exact Mass
224.06194863
Charge
0
InChI
InChI=1S/C10H12N2O2S/c1-2-7-15(13,14)10-11-8-5-3-4-6-9(8)12-10/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
LKKXQVWWTQINKH-UHFFFAOYSA-N
Canonic Smiles
CCCS(=O)(=O)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(S(=O)(=O)CCC)nc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
6.3675814
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7674971
LogD (pH = 7.4)
1.1101655
Log P
1.8155822
Molar Refractivity
57.635
Polarizability
24.326597
Polar Surface Area
62.82
Rotatable Bonds
3
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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