Molecule

ID:45154

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₂O₄
Molecular Mass
238.1208096
Exact Mass
238.02014131
Charge
0
InChI
InChI=1S/C7H5F3N2O4/c1-16-5(14)3-2(7(8,9)10)4(13)12-6(15)11-3/h1H3,(H2,11,12,13,15)
InChIKey
QFXXWPHKTCKNSF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]c(=O)[nH]c(=O)c1C(F)(F)F
Isomeric Smiles
c1(c([nH]c(=O)[nH]c1=O)C(=O)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.413391
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.13787618
LogD (pH = 7.4)
-1.0727003
Log P
-0.08845953
Molar Refractivity
43.3333
Polarizability
15.8819275
Polar Surface Area
84.5
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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