Molecule

ID:27865

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)7-14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15)
InChIKey
ILRFPLXLFVASAY-UHFFFAOYSA-N
Canonic Smiles
Cn1c(COc2ccccc2)nnc1S
Isomeric Smiles
n1(c(nnc1COc1ccccc1)S)C
Calculated Properties
JChem
Acid pKa
7.6203685
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5322475
LogD (pH = 7.4)
1.3404398
Log P
1.5354257
Molar Refractivity
62.0116
Polarizability
23.20659
Polar Surface Area
39.94
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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