Molecule

ID:6712

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂O₂
Molecular Mass
220.1485896
Exact Mass
220.04596213
Charge
0
InChI
InChI=1S/C8H7F3N2O2/c1-15-6-2-5(8(9,10)11)4(3-13-6)7(12)14/h2-3H,1H3,(H2,12,14)
InChIKey
VFLNKWOUCVJBOA-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(c(c1)C(F)(F)F)C(=O)N
Isomeric Smiles
c1(cnc(cc1C(F)(F)F)OC)C(=O)N
Calculated Properties
JChem
Acid pKa
12.811704
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.92083085
LogD (pH = 7.4)
0.9208497
Log P
0.9208484
Molar Refractivity
45.7299
Polarizability
16.269648
Polar Surface Area
65.21
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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