Molecule
ID:96088
General Information
Molecular Formula
C₁₃H₈ClF₆N₃O₂
Molecular Mass
387.6649392
Exact Mass
387.02092351
Charge
0
InChI
InChI=1S/C13H8ClF6N3O2/c1-2-25-11(24)9-10(14)23(22-21-9)8-4-6(12(15,16)17)3-7(5-8)13(18,19)20/h3-5H,2H2,1H3
InChIKey
VCMGBRBCLJJVOV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnn(c1Cl)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
n1(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(c(C(=O)OCC)nn1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.299076
LogD (pH = 7.4)
4.299076
Log P
4.299076
Molar Refractivity
75.9319
Polarizability
27.660648
Polar Surface Area
57.01
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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