Molecule

ID:39758

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄O₂
Molecular Mass
228.20682
Exact Mass
228.06472552
Charge
0
InChI
InChI=1S/C11H8N4O2/c12-5-9-7-15(11(17)14-10(9)16)6-8-1-3-13-4-2-8/h1-4,7H,6H2,(H,14,16,17)
InChIKey
XFMRRBNJTBAMOV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(Cc2ccncc2)c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)n(cc(c1=O)C#N)Cc1ccncc1
Calculated Properties
JChem
Acid pKa
2.1996858
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3468947
LogD (pH = 7.4)
-2.2572796
Log P
-2.6248384
Molar Refractivity
58.3753
Polarizability
21.832705
Polar Surface Area
86.09
Rotatable Bonds
2
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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