Molecule

ID:96561

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄F₃NO
Molecular Mass
293.2836696
Exact Mass
293.10274873
Charge
0
InChI
InChI=1S/C16H14F3NO/c1-10-8-11(2)20-14(10)6-7-15(21)12-4-3-5-13(9-12)16(17,18)19/h3-9,20H,1-2H3
InChIKey
YBVQGJHLLPXTSU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)C(F)(F)F)/C=C/c1[nH]c(cc1C)C
Isomeric Smiles
[nH]1c(c(cc1C)C)/C=C/C(=O)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
17.516655
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.481042
LogD (pH = 7.4)
4.481042
Log P
4.481042
Molar Refractivity
77.6779
Polarizability
27.569485
Polar Surface Area
32.86
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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