Molecule

ID:80851

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂OS₂
Molecular Mass
200.28122
Exact Mass
200.00780489
Charge
0
InChI
InChI=1S/C7H8N2OS2/c1-2-3-12-7(11)5(4-8)6(9)10/h2,11H,1,3H2,(H2,9,10)
InChIKey
LOSITGQBCUFRQL-UHFFFAOYSA-N
Canonic Smiles
NC(=O)/C(=C(\SCC=C)/S)/C#N
Isomeric Smiles
N#C/C(=C(\S)/SCC=C)/C(=O)N
Calculated Properties
JChem
Acid pKa
6.133658
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1835111
LogD (pH = 7.4)
0.3463233
Log P
1.2670422
Molar Refractivity
63.5403
Polarizability
20.36965
Polar Surface Area
66.88
Rotatable Bonds
4
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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