Molecule

ID:93037

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂O₂
Molecular Mass
270.2072696
Exact Mass
270.0616122
Charge
0
InChI
InChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-2-8(6-9)10-4-5-17(16-10)7-11(18)19/h1-6H,7H2,(H,18,19)
InChIKey
LPPGGWHLEXOHIJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccc(n1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
n1c(c2cc(ccc2)C(F)(F)F)ccn1CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8344424
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1146793
LogD (pH = 7.4)
-0.45930737
Log P
2.7900133
Molar Refractivity
71.7839
Polarizability
23.406878
Polar Surface Area
55.12
Rotatable Bonds
4
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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