Molecule

ID:95212

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃NO
Molecular Mass
243.2249896
Exact Mass
243.08709867
Charge
0
InChI
InChI=1S/C12H12F3NO/c1-8-3-4-10(9(2)7-8)16-6-5-11(17)12(13,14)15/h3-7,16H,1-2H3
InChIKey
DYYPRWHLAFTXSZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)N/C=C/C(=O)C(F)(F)F
Isomeric Smiles
O=C(C(F)(F)F)/C=C/Nc1ccc(cc1C)C
Calculated Properties
JChem
Acid pKa
16.648485
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8656313
LogD (pH = 7.4)
3.8656337
Log P
3.8656337
Molar Refractivity
61.9033
Polarizability
21.468311
Polar Surface Area
29.1
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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