Molecule

ID:71909

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇ClF₃NO₃
Molecular Mass
317.6477896
Exact Mass
317.00665543
Charge
0
InChI
InChI=1S/C13H7ClF3NO3/c14-8-5-10(12(19)20)11(18-6-8)21-9-3-1-2-7(4-9)13(15,16)17/h1-6H,(H,19,20)
InChIKey
TYNTUKZQOFGSCE-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)C(=O)O)Oc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(c(ncc(c1)Cl)Oc1cc(C(F)(F)F)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3939996
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.852669
LogD (pH = 7.4)
1.0971711
Log P
3.9897943
Molar Refractivity
68.4901
Polarizability
25.356945
Polar Surface Area
59.42
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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