Molecule

ID:44842

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂S₂
Molecular Mass
213.27668
Exact Mass
212.99182047
Charge
0
InChI
InChI=1S/C8H7NO2S2/c1-11-7(10)6-3-5(4-9)8(12-2)13-6/h3H,1-2H3
InChIKey
MJOQLNYXSSXZDJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc(c(c1)C#N)SC
Isomeric Smiles
c1(cc(c(s1)SC)C#N)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5399134
LogD (pH = 7.4)
2.5399134
Log P
2.5399134
Molar Refractivity
52.6136
Polarizability
20.237827
Polar Surface Area
50.09
Rotatable Bonds
3
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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