Molecule

ID:26849

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂N₄
Molecular Mass
222.32988
Exact Mass
222.18444672
Charge
0
InChI
InChI=1S/C12H22N4/c1-4-16-11(3)12(10(2)14-16)9-15-7-5-13-6-8-15/h13H,4-9H2,1-3H3
InChIKey
KCZKNOAHLBHRNC-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C)CN1CCNCC1)C
Isomeric Smiles
c1(c(n(nc1C)CC)C)CN1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.6676242
LogD (pH = 7.4)
-1.3383667
Log P
0.49431372
Molar Refractivity
78.7493
Polarizability
25.792473
Polar Surface Area
33.09
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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