Molecule

ID:71352

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)8-3-1-2-7(6-8)10-15-5-4-9(17)16-10/h1-6H,(H,15,16,17)
InChIKey
LZFFMRSTLMMQPT-UHFFFAOYSA-N
Canonic Smiles
O=c1ccnc([nH]1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
[nH]1c(nccc1=O)c1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
10.637559
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2229342
LogD (pH = 7.4)
2.2227163
Log P
2.222939
Molar Refractivity
55.9939
Polarizability
19.845928
Polar Surface Area
41.46
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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