Molecule

ID:124442

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃
Molecular Mass
215.29418
Exact Mass
215.14224756
Charge
0
InChI
InChI=1S/C13H17N3/c1-10-13(9-14-3)11(2)16(15-10)12-7-5-4-6-8-12/h4-8,14H,9H2,1-3H3
InChIKey
UDAJIVJBHSXIDI-UHFFFAOYSA-N
Canonic Smiles
CNCc1c(C)nn(c1C)c1ccccc1
Isomeric Smiles
n1(nc(c(c1C)CNC)C)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1417025
LogD (pH = 7.4)
0.2341239
Log P
1.9483446
Molar Refractivity
67.4089
Polarizability
26.181324
Polar Surface Area
29.85
Rotatable Bonds
3
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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