Molecule

ID:95211

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃NO₃
Molecular Mass
275.2237896
Exact Mass
275.07692791
Charge
0
InChI
InChI=1S/C12H12F3NO3/c1-18-9-5-8(6-10(7-9)19-2)16-4-3-11(17)12(13,14)15/h3-7,16H,1-2H3
InChIKey
ZCMWXBUBYGDVKO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N/C=C/C(=O)C(F)(F)F)cc(c1)OC
Isomeric Smiles
O=C(C(F)(F)F)/C=C/Nc1cc(cc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
15.676547
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5234485
LogD (pH = 7.4)
2.5234482
Log P
2.5234485
Molar Refractivity
64.7473
Polarizability
23.125204
Polar Surface Area
47.56
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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