Molecule

ID:120549

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃S
Molecular Mass
239.29566
Exact Mass
239.0517183
Charge
0
InChI
InChI=1S/C13H9N3S/c1-8-6-12(17)16-11-5-3-2-4-10(11)15-13(16)9(8)7-14/h2-6,17H,1H3
InChIKey
KEDPTIJRTOQBMO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(n2c1nc1c2cccc1)S
Isomeric Smiles
c12n(c(cc(c1C#N)C)S)c1c(n2)cccc1
Calculated Properties
JChem
Acid pKa
6.0657153
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.57629
LogD (pH = 7.4)
1.6136214
Log P
2.5723476
Molar Refractivity
69.918
Polarizability
27.472837
Polar Surface Area
41.09
Rotatable Bonds
0
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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