Molecule

ID:44615

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)16-6-4-15(5-7-16)8-9-17/h1-3,17H,4-9H2
InChIKey
PXVIXXKRIPFJGL-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ncccc1C#N
Isomeric Smiles
c1ccnc(c1C#N)N1CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.98154837
LogD (pH = 7.4)
0.34169582
Log P
0.47118855
Molar Refractivity
66.7072
Polarizability
24.872961
Polar Surface Area
63.39
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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