Molecule

ID:50743

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₄
Molecular Mass
264.32504
Exact Mass
264.13749653
Charge
0
InChI
InChI=1S/C16H16N4/c17-12-14-6-7-15(13-4-2-1-3-5-13)19-16(14)20-10-8-18-9-11-20/h1-7,18H,8-11H2
InChIKey
MCEDPAJHCUIRHN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1N1CCNCC1)c1ccccc1
Isomeric Smiles
c1(nc(ccc1C#N)c1ccccc1)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.12142543
LogD (pH = 7.4)
1.471311
Log P
2.8113184
Molar Refractivity
79.8844
Polarizability
31.568857
Polar Surface Area
51.95
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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