Molecule

ID:118359

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂
Molecular Mass
174.24226
Exact Mass
174.11569846
Charge
0
InChI
InChI=1S/C11H14N2/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h5-8H,3-4H2,1-2H3
InChIKey
AESISFUKUXEHQJ-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)CCC#N)C
Isomeric Smiles
N#CCCc1ccc(N(C)C)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1201744
LogD (pH = 7.4)
2.22012
Log P
2.2215555
Molar Refractivity
55.3745
Polarizability
20.528425
Polar Surface Area
27.03
Rotatable Bonds
3
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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