Molecule

ID:15513

General Information
Structure
MolImage
Molecular Formula
C₇H₃ClF₃NO₂
Molecular Mass
225.5524296
Exact Mass
224.98044068
Charge
0
InChI
InChI=1S/C7H3ClF3NO2/c8-5-1-4(7(9,10)11)3(2-12-5)6(13)14/h1-2H,(H,13,14)
InChIKey
BULUOEXUXOKCIG-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(c1)C(F)(F)F)C(=O)O
Isomeric Smiles
C(=O)(c1c(cc(nc1)Cl)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
3.6166174
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.23582882
LogD (pH = 7.4)
-1.2219683
Log P
2.1152267
Molar Refractivity
42.9971
Polarizability
15.364666
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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