Molecule

ID:36855

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₄O₂
Molecular Mass
270.28656
Exact Mass
270.11167571
Charge
0
InChI
InChI=1S/C14H14N4O2/c1-10-13(16-12(19)8-9-15)14(20)18(17(10)2)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,19)
InChIKey
VQWWWBVRTVXZKJ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
Isomeric Smiles
c1(c(=O)n(c2ccccc2)n(c1C)C)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.127885
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.102969535
LogD (pH = 7.4)
0.029575257
Log P
0.1039905
Molar Refractivity
74.8089
Polarizability
27.498442
Polar Surface Area
76.44
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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