Molecule

ID:92582

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃
Molecular Mass
215.29418
Exact Mass
215.14224756
Charge
0
InChI
InChI=1S/C13H17N3/c1-15-6-8-16(9-7-15)11-13-5-3-2-4-12(13)10-14/h2-5H,6-9,11H2,1H3
InChIKey
SZENQRLSNAOEPP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1CN1CCN(CC1)C
Isomeric Smiles
N1(Cc2c(cccc2)C#N)CCN(CC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.8674138
LogD (pH = 7.4)
0.89878464
Log P
1.6178584
Molar Refractivity
66.3724
Polarizability
25.551819
Polar Surface Area
30.27
Rotatable Bonds
2
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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