Molecule
ID:34436
General Information
Molecular Formula
C₆H₈N₂O₂S₂
Molecular Mass
204.26992
Exact Mass
204.00271951
Charge
0
InChI
InChI=1S/C6H8N2O2S2/c1-4-7-8-6(12-4)11-3-2-5(9)10/h2-3H2,1H3,(H,9,10)
InChIKey
BZEBUBGIZUJFKS-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(s1)SCCC(=O)O
Isomeric Smiles
s1c(nnc1C)SCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5860786
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1145198
LogD (pH = 7.4)
-2.5530772
Log P
0.79504186
Molar Refractivity
48.8953
Polarizability
18.275852
Polar Surface Area
63.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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