Molecule

ID:27836

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)7-5-3-4-6-8(7)14-2/h3-6H,1-2H3,(H,12,15)
InChIKey
QTQYEVBKWNUVNN-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nnc(n1C)S
Isomeric Smiles
c1(n(c(nn1)S)C)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
7.8708925
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7607414
LogD (pH = 7.4)
1.6415207
Log P
1.7625563
Molar Refractivity
73.1736
Polarizability
23.879688
Polar Surface Area
39.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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