Molecule

ID:41731

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂
Molecular Mass
198.26366
Exact Mass
198.11569846
Charge
0
InChI
InChI=1S/C13H14N2/c1-2-3-4-5-6-9-13-12(11-14)8-7-10-15-13/h7-8,10H,2-5H2,1H3
InChIKey
MNLLOCXHRPLHBA-UHFFFAOYSA-N
Canonic Smiles
CCCCCC#Cc1ncccc1C#N
Isomeric Smiles
c1cnc(c(c1)C#N)C#CCCCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7630577
LogD (pH = 7.4)
3.7630599
Log P
3.7630599
Molar Refractivity
58.3278
Polarizability
23.063744
Polar Surface Area
36.68
Rotatable Bonds
5
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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