Molecule

ID:48445

General Information
Structure
Molecular Formula
C₁₃H₂₁N₃
Molecular Mass
219.32594
Exact Mass
219.17354769
Charge
0
InChI
InChI=1S/C13H21N3/c1-16(12-7-3-2-4-8-12)13-11(10-14)6-5-9-15-13/h5-6,9,12H,2-4,7-8,10,14H2,1H3
InChIKey
HDBPILADNHDXCE-UHFFFAOYSA-N
Canonic Smiles
NCc1cccnc1N(C1CCCCC1)C
Isomeric Smiles
c1(N(C2CCCCC2)C)c(CN)cccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4810319
LogD (pH = 7.4)
1.035292
Log P
2.3831139
Molar Refractivity
68.1308
Polarizability
26.110012
Polar Surface Area
42.15
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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