Molecule

ID:13405

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O
Molecular Mass
221.29876
Exact Mass
221.15281224
Charge
0
InChI
InChI=1S/C12H19N3O/c1-3-13-4-2-12(1)11-14-5-6-15-7-9-16-10-8-15/h1-4,14H,5-11H2
InChIKey
UQENBVFJDLCEFW-UHFFFAOYSA-N
Canonic Smiles
O1CCN(CC1)CCNCc1ccncc1
Isomeric Smiles
O1CCN(CC1)CCNCc1ccncc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.985281
LogD (pH = 7.4)
-1.5181481
Log P
0.11406629
Molar Refractivity
64.2427
Polarizability
25.334108
Polar Surface Area
37.39
Rotatable Bonds
5
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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