Molecule

ID:41702

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂OS
Molecular Mass
242.2963
Exact Mass
242.05138395
Charge
0
InChI
InChI=1S/C13H10N2OS/c1-8-10(7-14)17-12(13(15)16)11(8)9-5-3-2-4-6-9/h2-6H,1H3,(H2,15,16)
InChIKey
ZTZHNCQVFOLOEO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1sc(c(c1C)c1ccccc1)C(=O)N
Isomeric Smiles
c1(sc(c(c1c1ccccc1)C)C#N)C(=O)N
Calculated Properties
JChem
Acid pKa
13.850757
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8859499
LogD (pH = 7.4)
2.88595
Log P
2.8859499
Molar Refractivity
67.7094
Polarizability
26.380455
Polar Surface Area
66.88
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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