Molecule

ID:9176

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃NO₃
Molecular Mass
245.1547496
Exact Mass
245.02997772
Charge
0
InChI
InChI=1S/C10H6F3NO3/c11-10(12,13)17-6-1-2-7-5(3-6)4-8(14-7)9(15)16/h1-4,14H,(H,15,16)
InChIKey
DJJJSHFPEISHFN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c2c(c1)cc(cc2)OC(F)(F)F
Isomeric Smiles
c1(ccc2c(c1)cc([nH]2)C(=O)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
3.6014328
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.186728
LogD (pH = 7.4)
-0.26183376
Log P
3.0807035
Molar Refractivity
47.3485
Polarizability
19.81253
Polar Surface Area
62.32
Rotatable Bonds
3
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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