Molecule

ID:9815

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₃NO₃
Molecular Mass
273.2079096
Exact Mass
273.06127785
Charge
0
InChI
InChI=1S/C12H10F3NO3/c1-2-18-11(17)10-6-7-5-8(19-12(13,14)15)3-4-9(7)16-10/h3-6,16H,2H2,1H3
InChIKey
LLGKTDNPBIFJKJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)ccc(c2)OC(F)(F)F
Isomeric Smiles
c1(ccc2c(c1)cc([nH]2)C(=O)OCC)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
11.37325
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7834048
LogD (pH = 7.4)
3.783365
Log P
3.7834055
Molar Refractivity
56.8662
Polarizability
23.643639
Polar Surface Area
51.32
Rotatable Bonds
5
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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