Molecule

ID:59104

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁N₃OS
Molecular Mass
173.23604
Exact Mass
173.06228299
Charge
0
InChI
InChI=1S/C6H11N3OS/c1-2-3-10-4-5-8-9-6(7)11-5/h2-4H2,1H3,(H2,7,9)
InChIKey
CQQHGFLOLXILBH-UHFFFAOYSA-N
Canonic Smiles
CCCOCc1nnc(s1)N
Isomeric Smiles
s1c(nnc1COCCC)N
Calculated Properties
JChem
Acid pKa
14.094466
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.43188772
LogD (pH = 7.4)
0.43188938
Log P
0.43188947
Molar Refractivity
45.7296
Polarizability
16.515526
Polar Surface Area
61.03
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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