Molecule

ID:34218

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂S
Molecular Mass
212.27032
Exact Mass
212.04081927
Charge
0
InChI
InChI=1S/C12H8N2S/c13-9-10-5-4-8-14-12(10)15-11-6-2-1-3-7-11/h1-8H
InChIKey
AKYKVQMXDAVSNN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1Sc1ccccc1
Isomeric Smiles
c1cnc(c(c1)C#N)Sc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3948762
LogD (pH = 7.4)
3.3948765
Log P
3.3948765
Molar Refractivity
62.6203
Polarizability
23.919544
Polar Surface Area
36.68
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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