Molecule

ID:41864

General Information
Structure
Molecular Formula
C₁₂H₈Cl₃F₃N₂O
Molecular Mass
359.5589296
Exact Mass
357.96543059
Charge
0
InChI
InChI=1S/C12H8Cl3F3N2O/c1-20-11(7(5-13)10(19-20)12(16,17)18)21-9-3-2-6(14)4-8(9)15/h2-4H,5H2,1H3
InChIKey
LIZVBBQENBMZRT-UHFFFAOYSA-N
Canonic Smiles
ClCc1c(Oc2ccc(cc2Cl)Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(n(n1)C)Oc1c(cc(cc1)Cl)Cl)CCl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.0497136
LogD (pH = 7.4)
5.049714
Log P
5.049714
Molar Refractivity
85.5337
Polarizability
28.144272
Polar Surface Area
27.05
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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