Molecule

ID:43366

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Cl₃F₃N₂O
Molecular Mass
357.5430496
Exact Mass
355.94978052
Charge
0
InChI
InChI=1S/C12H6Cl3F3N2O/c13-7-2-6(19)3-8(14)10(7)21-11-9(15)1-5(4-20-11)12(16,17)18/h1-4H,19H2
InChIKey
KCLWRVQIRVOVLJ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)Oc1c(cc(cc1Cl)N)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.710801
LogD (pH = 7.4)
4.7113676
Log P
4.7113748
Molar Refractivity
75.5439
Polarizability
28.053135
Polar Surface Area
48.14
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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