Molecule

ID:32937

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂S₂
Molecular Mass
242.3179
Exact Mass
242.01836957
Charge
0
InChI
InChI=1S/C9H10N2O2S2/c1-3-13-8(12)7-6(11)5(4-10)9(14-2)15-7/h3,11H2,1-2H3
InChIKey
BMYKQPLSSCCDQS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(c(c1N)C#N)SC
Isomeric Smiles
c1(sc(c(c1N)C#N)SC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.902357
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7177954
LogD (pH = 7.4)
2.7177954
Log P
2.7177954
Molar Refractivity
62.0626
Polarizability
23.206186
Polar Surface Area
76.11
Rotatable Bonds
4
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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