Molecule

ID:42544

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClF₃NO₃
Molecular Mass
331.6743696
Exact Mass
331.02230549
Charge
0
InChI
InChI=1S/C14H9ClF3NO3/c15-10-5-11(13(21)22)12(20)19(7-10)6-8-1-3-9(4-2-8)14(16,17)18/h1-5,7H,6H2,(H,21,22)
InChIKey
JEXMKCVWLJCMRU-UHFFFAOYSA-N
Canonic Smiles
Clc1cn(Cc2ccc(cc2)C(F)(F)F)c(=O)c(c1)C(=O)O
Isomeric Smiles
c1(c(=O)n(cc(c1)Cl)Cc1ccc(cc1)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7330484
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1718224
LogD (pH = 7.4)
-0.3531562
Log P
2.938699
Molar Refractivity
74.3188
Polarizability
26.9265
Polar Surface Area
57.61
Rotatable Bonds
4
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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