Molecule

ID:36148

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃
Molecular Mass
227.30488
Exact Mass
227.14224756
Charge
0
InChI
InChI=1S/C14H17N3/c1-11(13-6-2-3-7-14(13)15)17-10-12-5-4-8-16-9-12/h2-9,11,17H,10,15H2,1H3
InChIKey
XUBSZHCJGKWUBD-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccc1N)NCc1cccnc1
Isomeric Smiles
c1(c(N)cccc1)C(NCc1cnccc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2001884
LogD (pH = 7.4)
0.46523392
Log P
1.6260444
Molar Refractivity
70.8809
Polarizability
27.246334
Polar Surface Area
50.94
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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