Molecule

ID:52761

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁N₃O₂S₂
Molecular Mass
221.30044
Exact Mass
221.02926861
Charge
0
InChI
InChI=1S/C6H11N3O2S2/c1-2-3-4-13(10,11)6-9-8-5(7)12-6/h2-4H2,1H3,(H2,7,8)
InChIKey
QPLFNKQUAMIOGI-UHFFFAOYSA-N
Canonic Smiles
CCCCS(=O)(=O)c1nnc(s1)N
Isomeric Smiles
c1(nnc(s1)S(=O)(=O)CCCC)N
Calculated Properties
JChem
Acid pKa
12.992676
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.60426265
LogD (pH = 7.4)
0.6042617
Log P
0.6042627
Molar Refractivity
52.8304
Polarizability
20.085775
Polar Surface Area
85.94
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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