Molecule

ID:96737

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Cl₃F₃N₄O
Molecular Mass
385.5564496
Exact Mass
383.95592853
Charge
0
InChI
InChI=1S/C12H6Cl3F3N4O/c13-5-1-7(9(15)19-3-5)11(23)22-21-10-8(12(16,17)18)2-6(14)4-20-10/h1-4H,(H,20,21)(H,22,23)
InChIKey
GIURYSNTBYIDBW-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)C(F)(F)F)NNC(=O)c1cc(Cl)cnc1Cl
Isomeric Smiles
n1c(c(cc(c1)Cl)C(F)(F)F)NNC(=O)c1cc(cnc1Cl)Cl
Calculated Properties
JChem
Acid pKa
10.07275
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.9952042
LogD (pH = 7.4)
3.9945433
Log P
3.9953616
Molar Refractivity
82.2661
Polarizability
29.436634
Polar Surface Area
66.91
Rotatable Bonds
4
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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