Molecule

ID:99252

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀F₃NO₂
Molecular Mass
269.2192096
Exact Mass
269.06636323
Charge
0
InChI
InChI=1S/C13H10F3NO2/c1-8(13(14,15)16)7-10-12(18)19-11(17-10)9-5-3-2-4-6-9/h2-8H,1H3
InChIKey
NBCFDAAHBKERAK-UHFFFAOYSA-N
Canonic Smiles
CC(C(F)(F)F)/C=C/1\N=C(OC1=O)c1ccccc1
Isomeric Smiles
N1=C(c2ccccc2)OC(=O)/C/1=C/C(C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.0133321
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3899564
LogD (pH = 7.4)
1.3650599
Log P
3.6327562
Molar Refractivity
63.7411
Polarizability
23.06486
Polar Surface Area
38.66
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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