Molecule

ID:41203

General Information
Structure
Molecular Formula
C₁₂H₁₂F₃NO
Molecular Mass
243.2249896
Exact Mass
243.08709867
Charge
0
InChI
InChI=1S/C12H12F3NO/c1-16(2)7-6-11(17)9-4-3-5-10(8-9)12(13,14)15/h3-8H,1-2H3/b7-6+
InChIKey
WWXXUJAADIZIRL-VOTSOKGWSA-N
Canonic Smiles
CN(/C=C/C(=O)c1cccc(c1)C(F)(F)F)C
Isomeric Smiles
c1ccc(cc1C(=O)/C=C/N(C)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
17.268997
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0452266
LogD (pH = 7.4)
2.7311687
Log P
2.7530699
Molar Refractivity
60.7867
Polarizability
21.571283
Polar Surface Area
20.31
Rotatable Bonds
4
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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