Molecule

ID:76317

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄
Molecular Mass
228.29294
Exact Mass
228.13749653
Charge
0
InChI
InChI=1S/C13H16N4/c14-11-6-4-5-10(9-11)13-16-15-12-7-2-1-3-8-17(12)13/h4-6,9H,1-3,7-8,14H2
InChIKey
WDFYWYRBKLWXFA-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1nnc2n1CCCCC2
Isomeric Smiles
n12c(nnc1CCCCC2)c1cccc(c1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.547041
LogD (pH = 7.4)
1.5529734
Log P
1.5530496
Molar Refractivity
80.4657
Polarizability
25.9936
Polar Surface Area
56.73
Rotatable Bonds
1
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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