Molecule

ID:6612

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₂O₂
Molecular Mass
244.1699896
Exact Mass
244.04596213
Charge
0
InChI
InChI=1S/C10H7F3N2O2/c1-6(16)15-8-3-2-7(5-14)4-9(8)17-10(11,12)13/h2-4H,1H3,(H,15,16)
InChIKey
RHBNAXXJVYFEEA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)OC(F)(F)F)NC(=O)C
Isomeric Smiles
c1cc(cc(c1NC(=O)C)OC(F)(F)F)C#N
Calculated Properties
JChem
Acid pKa
12.276031
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.498164
LogD (pH = 7.4)
2.4981585
Log P
2.498164
Molar Refractivity
49.7129
Polarizability
19.093294
Polar Surface Area
62.12
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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