Molecule

ID:59108

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁N₃S₂
Molecular Mass
189.30164
Exact Mass
189.03943937
Charge
0
InChI
InChI=1S/C6H11N3S2/c1-3-4(2)10-6-9-8-5(7)11-6/h4H,3H2,1-2H3,(H2,7,8)
InChIKey
HUXOOJNOENHCDZ-UHFFFAOYSA-N
Canonic Smiles
CC(Sc1nnc(s1)N)CC
Isomeric Smiles
s1c(nnc1N)SC(CC)C
Calculated Properties
JChem
Acid pKa
14.481102
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0044308
LogD (pH = 7.4)
2.0044324
Log P
2.0044324
Molar Refractivity
51.5849
Polarizability
18.85571
Polar Surface Area
51.8
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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