Molecule

ID:27675

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂O₂S₂
Molecular Mass
296.40834
Exact Mass
296.06531976
Charge
0
InChI
InChI=1S/C13H16N2O2S2/c1-11-6-8-15(9-7-11)19(16,17)13-4-2-12(3-5-13)14-10-18/h2-5,11H,6-9H2,1H3
InChIKey
WYECLMZMTKSUHR-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)N=C=S
Isomeric Smiles
S(=O)(=O)(N1CCC(CC1)C)c1ccc(N=C=S)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1858387
LogD (pH = 7.4)
3.1858392
Log P
3.1858392
Molar Refractivity
81.7628
Polarizability
31.614819
Polar Surface Area
49.74
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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