Molecule

ID:26683

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂S
Molecular Mass
242.33936
Exact Mass
242.08776946
Charge
0
InChI
InChI=1S/C14H14N2S/c1-8-4-5-11(6-9(8)2)13-10(3)17-14(16)12(13)7-15/h4-6H,16H2,1-3H3
InChIKey
DCBPEHRUEMDNGS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc(c1c1ccc(c(c1)C)C)C
Isomeric Smiles
c1(c(c(sc1N)C)c1cc(c(cc1)C)C)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2667828
LogD (pH = 7.4)
4.2667828
Log P
4.2667828
Molar Refractivity
73.0206
Polarizability
28.209875
Polar Surface Area
49.81
Rotatable Bonds
1
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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