Molecule

ID:96158

General Information
Structure
MolImage
Molecular Formula
C₁₄H₆Cl₂F₆N₄O₂
Molecular Mass
447.1194592
Exact Mass
445.97720013
Charge
0
InChI
InChI=1S/C14H6Cl2F6N4O2/c15-9-1-7(13(17,18)19)5(3-23-9)11(27)25-26-12(28)6-4-24-10(16)2-8(6)14(20,21)22/h1-4H,(H,25,27)(H,26,28)
InChIKey
FBYCFPBBPUQUHG-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cnc(cc1C(F)(F)F)Cl)NNC(=O)c1cnc(cc1C(F)(F)F)Cl
Isomeric Smiles
n1c(cc(c(c1)C(=O)NNC(=O)c1cnc(cc1C(F)(F)F)Cl)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
11.583433
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.057406
LogD (pH = 7.4)
3.0573819
Log P
3.057407
Molar Refractivity
88.0386
Polarizability
30.898138
Polar Surface Area
83.98
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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