Molecule

ID:96641

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇F₃N₂O
Molecular Mass
240.1812896
Exact Mass
240.05104751
Charge
0
InChI
InChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-7(2-4-9)10-8(6-17)5-15-16-10/h1-6H,(H,15,16)
InChIKey
PMKPJAJMBQBTKE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]nc1c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1c(c2ccc(cc2)C(F)(F)F)c(c[nH]1)C=O
Calculated Properties
JChem
Acid pKa
12.733054
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9008167
LogD (pH = 7.4)
2.9008539
Log P
2.9008563
Molar Refractivity
57.0673
Polarizability
21.051588
Polar Surface Area
45.75
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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