Molecule

ID:50989

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄O₂
Molecular Mass
244.24928
Exact Mass
244.09602564
Charge
0
InChI
InChI=1S/C12H12N4O2/c1-4-18-12(17)10-6-14-11-9(5-13)7(2)15-16(11)8(10)3/h6H,4H2,1-3H3
InChIKey
XFYFPIKAFKVRDF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2n(c1C)nc(c2C#N)C
Isomeric Smiles
n12c(c(c(n1)C)C#N)ncc(c2C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2002418
LogD (pH = 7.4)
1.2002847
Log P
1.2002852
Molar Refractivity
76.0103
Polarizability
24.07344
Polar Surface Area
80.28
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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