Molecule

ID:40422

General Information
Structure
Molecular Formula
C₁₀H₁₂N₄O₂
Molecular Mass
220.22788
Exact Mass
220.09602564
Charge
0
InChI
InChI=1S/C10H12N4O2/c11-6-8-7-14(10(16)12-9(8)15)13-4-2-1-3-5-13/h7H,1-5H2,(H,12,15,16)
InChIKey
MINGVSNUGMBYHH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(N2CCCCC2)c(=O)[nH]c1=O
Isomeric Smiles
c1(=O)n(cc(c(=O)[nH]1)C#N)N1CCCCC1
Calculated Properties
JChem
Acid pKa
2.0775266
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2551792
LogD (pH = 7.4)
-2.2665691
Log P
-0.6772716
Molar Refractivity
56.2583
Polarizability
21.218538
Polar Surface Area
76.44
Rotatable Bonds
1
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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