Molecule

ID:9162

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂O₂
Molecular Mass
220.1485896
Exact Mass
220.04596213
Charge
0
InChI
InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-3-1-5(2-4-6)7(14)13-12/h1-4H,12H2,(H,13,14)
InChIKey
QWYPNGTZNFACCP-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1c(ccc(c1)C(=O)NN)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
14.306211
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9576085
LogD (pH = 7.4)
1.9585104
Log P
1.958522
Molar Refractivity
42.6908
Polarizability
16.686558
Polar Surface Area
64.35
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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