Molecule

ID:117520

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂S₂
Molecular Mass
204.26992
Exact Mass
204.00271951
Charge
0
InChI
InChI=1S/C6H8N2O2S2/c7-6-8-4(2-12-6)1-11-3-5(9)10/h2H,1,3H2,(H2,7,8)(H,9,10)
InChIKey
HJGCGBONOSWMAT-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(cs1)CSCC(=O)O
Isomeric Smiles
n1c(scc1CSCC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.1691976
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1356138
LogD (pH = 7.4)
-2.6229842
Log P
-0.83781254
Molar Refractivity
48.744
Polarizability
18.475523
Polar Surface Area
76.21
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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