Molecule

ID:13352

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O
Molecular Mass
235.32534
Exact Mass
235.16846231
Charge
0
InChI
InChI=1S/C13H21N3O/c1(7-16-8-10-17-11-9-16)4-15-12-13-2-5-14-6-3-13/h2-3,5-6,15H,1,4,7-12H2
InChIKey
BWNMZQLUQBOZKU-UHFFFAOYSA-N
Canonic Smiles
C(NCc1ccncc1)CCN1CCOCC1
Isomeric Smiles
N1(CCCNCc2ccncc2)CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.6885273
LogD (pH = 7.4)
-1.95001
Log P
0.17402603
Molar Refractivity
69.1081
Polarizability
27.177834
Polar Surface Area
37.39
Rotatable Bonds
6
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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