Molecule

ID:82387

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂S₂
Molecular Mass
279.37782
Exact Mass
279.03877066
Charge
0
InChI
InChI=1S/C13H13NO2S2/c1-16-10-6-4-9(5-7-10)12(15)11(8-14)13(17-2)18-3/h4-7H,1-3H3
InChIKey
ZDJAFJFCFYXUKV-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(SC)SC)C(=O)c1ccc(cc1)OC
Isomeric Smiles
N#CC(=C(SC)SC)C(=O)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.43009
LogD (pH = 7.4)
3.43009
Log P
3.43009
Molar Refractivity
87.4375
Polarizability
29.7106
Polar Surface Area
50.09
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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