Molecule

ID:54602

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂O₂
Molecular Mass
220.1485896
Exact Mass
220.04596213
Charge
0
InChI
InChI=1S/C8H7F3N2O2/c1-15-7(14)5-2-4(8(9,10)11)3-13-6(5)12/h2-3H,1H3,(H2,12,13)
InChIKey
OJQOTGQGUUMFLP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cnc1N)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)C(=O)OC)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
18.678196
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0395505
LogD (pH = 7.4)
2.0522656
Log P
2.0524304
Molar Refractivity
46.914
Polarizability
16.44453
Polar Surface Area
65.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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