Molecule

ID:54791

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N
Molecular Mass
187.28078
Exact Mass
187.13609955
Charge
0
InChI
InChI=1S/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3
InChIKey
PKQKHWNHCKNYSW-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccc(cc1)CC(C)C)C
Isomeric Smiles
N#CC(c1ccc(cc1)CC(C)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.90
LogD (pH = 5.5)
3.90
Log P
3.90
Rotatable Bonds
3
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
13.69
Polar Surface Area
23.79
Polarizability
22.71
Molar Refractivity
59.71
LOG S
-3.71
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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