Molecule

ID:57700

General Information
Structure
Molecular Formula
C₁₃H₁₁N₃OS
Molecular Mass
257.31094
Exact Mass
257.06228299
Charge
0
InChI
InChI=1S/C13H11N3OS/c1-8-10(7-14)12(15)18-11(8)13(17)16-9-5-3-2-4-6-9/h2-6H,15H2,1H3,(H,16,17)
InChIKey
GYCMLVIJRXMKNW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc(c1C)C(=O)Nc1ccccc1
Isomeric Smiles
c1(c(sc(c1C)C(=O)Nc1ccccc1)N)C#N
Calculated Properties
JChem
Acid pKa
11.749418
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6845994
LogD (pH = 7.4)
2.684581
Log P
2.6845996
Molar Refractivity
73.1045
Polarizability
26.351456
Polar Surface Area
78.91
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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