Molecule

ID:57267

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₄O₂
Molecular Mass
296.32384
Exact Mass
296.12732577
Charge
0
InChI
InChI=1S/C16H16N4O2/c17-11-12-3-1-7-18-15(12)20-8-5-13(6-9-20)19-16(21)14-4-2-10-22-14/h1-4,7,10,13H,5-6,8-9H2,(H,19,21)
InChIKey
SJYORYAUWGODPT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1N1CCC(CC1)NC(=O)c1ccco1
Isomeric Smiles
c1(N2CCC(NC(=O)c3occc3)CC2)c(C#N)cccn1
Calculated Properties
JChem
Acid pKa
14.139382
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2576883
LogD (pH = 7.4)
1.2586046
Log P
1.2586164
Molar Refractivity
82.2518
Polarizability
30.211245
Polar Surface Area
82.16
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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