Molecule
ID:95396
General Information
Molecular Formula
C₁₈H₁₁Cl₃F₃N₅O₂
Molecular Mass
492.6664496
Exact Mass
490.99304232
Charge
0
InChI
InChI=1S/C18H11Cl3F3N5O2/c19-13-14(20)28-16(21)29-15(13)25-10-2-1-3-11(8-10)27-17(30)26-9-4-6-12(7-5-9)31-18(22,23)24/h1-8H,(H,25,28,29)(H2,26,27,30)
InChIKey
HUPWAFOXZSDBJN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl)Nc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
n1c(c(c(nc1Cl)Cl)Cl)Nc1cc(ccc1)NC(=O)Nc1ccc(cc1)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
11.562104
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
6.997456
LogD (pH = 7.4)
6.997428
Log P
6.9974566
Molar Refractivity
110.7566
Polarizability
41.026756
Polar Surface Area
88.17
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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