Molecule

ID:9175

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃NO₂
Molecular Mass
229.1553496
Exact Mass
229.0350631
Charge
0
InChI
InChI=1S/C10H6F3NO2/c11-10(12,13)16-6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15)
InChIKey
LFCAVZDSLWEEOX-UHFFFAOYSA-N
Canonic Smiles
Oc1ccnc2c1cc(cc2)OC(F)(F)F
Isomeric Smiles
c1(ccc2c(c1)c(ccn2)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
10.617838
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2577283
LogD (pH = 7.4)
3.258179
Log P
3.2584467
Molar Refractivity
45.0305
Polarizability
19.3638
Polar Surface Area
42.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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