Molecule

ID:95397

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₀Cl₃F₃N₄O
Molecular Mass
461.6524096
Exact Mass
459.98722866
Charge
0
InChI
InChI=1S/C18H10Cl3F3N4O/c19-13-14(20)27-17(21)28-15(13)25-11-5-2-6-12(8-11)26-16(29)9-3-1-4-10(7-9)18(22,23)24/h1-8H,(H,26,29)(H,25,27,28)
InChIKey
GYIOPLPAAUMDHR-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Nc2cccc(c2)NC(=O)c2cccc(c2)C(F)(F)F)c(c(n1)Cl)Cl
Isomeric Smiles
n1c(nc(c(c1Nc1cc(ccc1)NC(=O)c1cccc(c1)C(F)(F)F)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.311272
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
6.390669
LogD (pH = 7.4)
6.3906636
Log P
6.390669
Molar Refractivity
109.1987
Polarizability
39.070007
Polar Surface Area
66.91
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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