Molecule

ID:28466

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O
Molecular Mass
232.28164
Exact Mass
232.13241115
Charge
0
InChI
InChI=1S/C12H16N4O/c13-10-11-2-1-3-14-12(11)15-4-5-16-6-8-17-9-7-16/h1-3H,4-9H2,(H,14,15)
InChIKey
YSOLIQNRYYEVQW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1NCCN1CCOCC1
Isomeric Smiles
c1(c(nccc1)NCCN1CCOCC1)C#N
Calculated Properties
JChem
Acid pKa
17.92235
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.20487578
LogD (pH = 7.4)
0.45857918
Log P
0.4790493
Molar Refractivity
67.2236
Polarizability
24.94533
Polar Surface Area
61.18
Rotatable Bonds
4
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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