Molecule

ID:84547

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₅OS
Molecular Mass
247.27636
Exact Mass
247.05278093
Charge
0
InChI
InChI=1S/C10H9N5OS/c1-15-9(16)6(5-11)8(13-10(15)14-12)7-3-2-4-17-7/h2-4H,12H2,1H3,(H,13,14)
InChIKey
RIBAEUDYLJKJNG-UHFFFAOYSA-N
Canonic Smiles
NNc1nc(c2cccs2)c(c(=O)n1C)C#N
Isomeric Smiles
n1(c(=O)c(c(c2cccs2)nc1NN)C#N)C
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.14037396
LogD (pH = 7.4)
0.22797616
Log P
0.22921541
Molar Refractivity
75.6487
Polarizability
23.553713
Polar Surface Area
94.51
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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