Molecule

ID:92187

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃
Molecular Mass
215.29418
Exact Mass
215.14224756
Charge
0
InChI
InChI=1S/C13H17N3/c1-15-7-2-8-16(10-9-15)13-5-3-12(11-14)4-6-13/h3-6H,2,7-10H2,1H3
InChIKey
LWRMQRYMWJWCLS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)N1CCCN(CC1)C
Isomeric Smiles
N1(c2ccc(cc2)C#N)CCCN(CC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.2348582
LogD (pH = 7.4)
0.44481975
Log P
1.8444651
Molar Refractivity
67.1237
Polarizability
25.1563
Polar Surface Area
30.27
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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