Molecule

ID:41871

General Information
Structure
Molecular Formula
C₁₀H₄F₂N₄O₂
Molecular Mass
250.1611664
Exact Mass
250.03023183
Charge
0
InChI
InChI=1S/C10H4F2N4O2/c11-5-2-1-3-6(12)8(5)16-10(18)14-9(17)7(4-13)15-16/h1-3H,(H,14,17,18)
InChIKey
GLGVHJRUYMEAID-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nn(c(=O)[nH]c1=O)c1c(F)cccc1F
Isomeric Smiles
n1(nc(c(=O)[nH]c1=O)C#N)c1c(F)cccc1F
Calculated Properties
JChem
Acid pKa
2.7499146
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3942179
LogD (pH = 7.4)
-0.45552665
Log P
1.486576
Molar Refractivity
54.3929
Polarizability
19.673746
Polar Surface Area
85.56
Rotatable Bonds
0
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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