Molecule

ID:18516

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃
Molecular Mass
213.2783
Exact Mass
213.1265975
Charge
0
InChI
InChI=1S/C13H15N3/c1-11-4-2-7-16-13(11)10-15-9-12-5-3-6-14-8-12/h2-8,15H,9-10H2,1H3
InChIKey
YFUDXQVFXPHXEL-UHFFFAOYSA-N
Canonic Smiles
Cc1cccnc1CNCc1cccnc1
Isomeric Smiles
n1c(c(C)ccc1)CNCc1cnccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.64059776
LogD (pH = 7.4)
1.0147555
Log P
1.4156162
Molar Refractivity
64.1238
Polarizability
25.116224
Polar Surface Area
37.81
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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