Molecule

ID:54775

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂S
Molecular Mass
228.31278
Exact Mass
228.07211939
Charge
0
InChI
InChI=1S/C13H12N2S/c14-9-11-10-5-1-2-6-12(10)16-13(11)15-7-3-4-8-15/h3-4,7-8H,1-2,5-6H2
InChIKey
ILTJBWKQAIWNLU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(sc2c1CCCC2)n1cccc1
Isomeric Smiles
c1(c(c2c(s1)CCCC2)C#N)n1cccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3469
LogD (pH = 7.4)
3.3469
Log P
3.3469
Molar Refractivity
75.218
Polarizability
24.600506
Polar Surface Area
28.72
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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