Molecule

ID:10984

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N
Molecular Mass
159.22762
Exact Mass
159.10479942
Charge
0
InChI
InChI=1S/C11H13N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1H3
InChIKey
BHHGWNJOOFCIGJ-UHFFFAOYSA-N
Canonic Smiles
CC#CCNCc1ccccc1
Isomeric Smiles
C(#CC)CNCc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.22845604
LogD (pH = 7.4)
1.4354187
Log P
2.5961077
Molar Refractivity
52.387
Polarizability
20.02675
Polar Surface Area
12.03
Rotatable Bonds
4
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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