Molecule

ID:95141

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂O
Molecular Mass
204.1491896
Exact Mass
204.05104751
Charge
0
InChI
InChI=1S/C8H7F3N2O/c1-4-5(7(12)14)2-3-6(13-4)8(9,10)11/h2-3H,1H3,(H2,12,14)
InChIKey
XCJKJHKVOIBAPX-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(nc1C)C(F)(F)F
Isomeric Smiles
n1c(c(ccc1C(F)(F)F)C(=O)N)C
Calculated Properties
JChem
Acid pKa
13.61622
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0012717
LogD (pH = 7.4)
1.0012828
Log P
1.0012827
Molar Refractivity
43.1727
Polarizability
15.416045
Polar Surface Area
55.98
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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