Molecule

ID:71416

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄O₂
Molecular Mass
268.27068
Exact Mass
268.09602564
Charge
0
InChI
InChI=1S/C14H12N4O2/c1-2-20-13(19)12-7-8-16-14(18-12)17-11-5-3-10(9-15)4-6-11/h3-8H,2H2,1H3,(H,16,17,18)
InChIKey
DVBYTYGANLEDTE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccnc(n1)Nc1ccc(cc1)C#N
Isomeric Smiles
c1(nc(C(=O)OCC)ccn1)Nc1ccc(C#N)cc1
Calculated Properties
JChem
Acid pKa
12.214521
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.57067
LogD (pH = 7.4)
2.570672
Log P
2.5706787
Molar Refractivity
73.278
Polarizability
27.389881
Polar Surface Area
87.9
Rotatable Bonds
5
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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