Molecule

ID:113405

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅S
Molecular Mass
257.31424
Exact Mass
257.07351638
Charge
0
InChI
InChI=1S/C12H11N5S/c13-10-9-11(15-7-14-10)17(12(18)16-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,18)(H2,13,14,15)
InChIKey
DFNICJVBWCXEOY-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc2c1nc(n2Cc1ccccc1)S
Isomeric Smiles
n1(c(nc2c1ncnc2N)S)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
7.9494176
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0925226
LogD (pH = 7.4)
2.0896895
Log P
2.1945937
Molar Refractivity
73.5917
Polarizability
27.754612
Polar Surface Area
69.62
Rotatable Bonds
2
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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