Molecule

ID:48441

General Information
Structure
Molecular Formula
C₁₂H₁₉N₃
Molecular Mass
205.29936
Exact Mass
205.15789762
Charge
0
InChI
InChI=1S/C12H19N3/c13-10-11-6-5-7-14-12(11)15-8-3-1-2-4-9-15/h5-7H,1-4,8-10,13H2
InChIKey
BEKHBALUOFFUTD-UHFFFAOYSA-N
Canonic Smiles
NCc1cccnc1N1CCCCCC1
Isomeric Smiles
c1(N2CCCCCC2)c(CN)cccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9853626
LogD (pH = 7.4)
0.5309575
Log P
1.878778
Molar Refractivity
63.8596
Polarizability
24.26466
Polar Surface Area
42.15
Rotatable Bonds
2
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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