Molecule

ID:42825

General Information
Structure
MolImage
Molecular Formula
C₇H₂Cl₂F₃NO₂
Molecular Mass
259.9974896
Exact Mass
258.94146833
Charge
0
InChI
InChI=1S/C7H2Cl2F3NO2/c8-4-3(6(14)15)2(7(10,11)12)1-13-5(4)9/h1H,(H,14,15)
InChIKey
WCIZQAPCTNIIGD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Cl)c(Cl)ncc1C(F)(F)F
Isomeric Smiles
c1(c(C(F)(F)F)cnc(c1Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3481266
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.582181
LogD (pH = 7.4)
-0.6961823
Log P
2.7192714
Molar Refractivity
47.8019
Polarizability
17.436357
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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