Molecule

ID:44702

General Information
Structure
Molecular Formula
C₁₂H₁₆N₄O
Molecular Mass
232.28164
Exact Mass
232.13241115
Charge
0
InChI
InChI=1S/C12H16N4O/c13-9-11-1-2-12(14-10-11)16-5-3-15(4-6-16)7-8-17/h1-2,10,17H,3-8H2
InChIKey
FBIAEMRQPKPJLV-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cn1)C#N
Isomeric Smiles
c1c(cnc(c1)N1CCN(CC1)CCO)C#N
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2886642
LogD (pH = 7.4)
0.23457341
Log P
0.47118855
Molar Refractivity
66.7072
Polarizability
24.871035
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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