Molecule

ID:94135

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃NO
Molecular Mass
245.2408696
Exact Mass
245.10274873
Charge
0
InChI
InChI=1S/C12H14F3NO/c1-11(2,3)10(17)16-9-7-5-4-6-8(9)12(13,14)15/h4-7H,1-3H3,(H,16,17)
InChIKey
SXKNUTLEZXPLLR-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccccc1C(F)(F)F
Isomeric Smiles
N(c1c(cccc1)C(F)(F)F)C(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
12.627398
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.888341
LogD (pH = 7.4)
3.8883386
Log P
3.8883412
Molar Refractivity
60.5971
Polarizability
21.833796
Polar Surface Area
29.1
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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