Molecule

ID:118814

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₆
Molecular Mass
230.26906
Exact Mass
230.12799448
Charge
0
InChI
InChI=1S/C11H14N6/c1-2-4-10(5-3-1)17-11(13-14-15-17)16-8-6-12-7-9-16/h1-5,12H,6-9H2
InChIKey
YEJXVAVZMPQAIT-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)c1nnnn1c1ccccc1
Isomeric Smiles
c1(n(nnn1)c1ccccc1)N1CCNCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6494886
LogD (pH = 7.4)
-0.043496452
Log P
1.2670356
Molar Refractivity
67.6502
Polarizability
24.95282
Polar Surface Area
58.87
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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