Molecule

ID:43624

General Information
Structure
MolImage
Molecular Formula
C₇H₂Cl₂F₃NO₂
Molecular Mass
259.9974896
Exact Mass
258.94146833
Charge
0
InChI
InChI=1S/C7H2Cl2F3NO2/c8-3-1-2(7(10,11)12)4(6(14)15)5(9)13-3/h1H,(H,14,15)
InChIKey
PZBCYMXYIZQNFE-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)c(c(c1)C(F)(F)F)C(=O)O
Isomeric Smiles
c1(c(C(F)(F)F)cc(nc1Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5068552
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.95436543
LogD (pH = 7.4)
-0.43387833
Log P
2.9394486
Molar Refractivity
48.8632
Polarizability
17.456583
Polar Surface Area
50.19
Rotatable Bonds
2
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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