Molecule

ID:80848

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂S₂
Molecular Mass
280.36588
Exact Mass
280.03401963
Charge
0
InChI
InChI=1S/C12H12N2O2S2/c1-16-9-4-2-8(3-5-9)7-18-12(17)10(6-13)11(14)15/h2-5,17H,7H2,1H3,(H2,14,15)
InChIKey
JPPNIOLOOUNPHG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CS/C(=C(\C(=O)N)/C#N)/S
Isomeric Smiles
N#C/C(=C(/SCc1ccc(cc1)OC)\S)/C(=O)N
Calculated Properties
JChem
Acid pKa
6.1153216
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0158749
LogD (pH = 7.4)
1.1758918
Log P
2.1025941
Molar Refractivity
85.4534
Polarizability
29.03391
Polar Surface Area
76.11
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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