Molecule

ID:116567

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₅S
Molecular Mass
243.28766
Exact Mass
243.05786631
Charge
0
InChI
InChI=1S/C11H9N5S/c17-11-9-10(12-7-13-11)16(15-14-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13,17)
InChIKey
TXHITBZOVLIDON-UHFFFAOYSA-N
Canonic Smiles
Sc1ncnc2c1nnn2Cc1ccccc1
Isomeric Smiles
n1(nnc2c1ncnc2S)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
7.557563
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2774005
LogD (pH = 7.4)
2.0628707
Log P
2.2810478
Molar Refractivity
78.8269
Polarizability
25.74963
Polar Surface Area
56.49
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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