Molecule

ID:6613

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₂O
Molecular Mass
228.1705896
Exact Mass
228.05104751
Charge
0
InChI
InChI=1S/C10H7F3N2O/c1-6(16)15-9-3-2-7(5-14)4-8(9)10(11,12)13/h2-4H,1H3,(H,15,16)
InChIKey
OBFBGHKUUCGSPC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)C(F)(F)F)NC(=O)C
Isomeric Smiles
c1cc(cc(c1NC(=O)C)C(F)(F)F)C#N
Calculated Properties
JChem
Acid pKa
12.81108
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9449009
LogD (pH = 7.4)
1.9448992
Log P
1.9449009
Molar Refractivity
52.6163
Polarizability
18.299442
Polar Surface Area
52.89
Rotatable Bonds
2
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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