Molecule
ID:71361
General Information
Molecular Formula
C₁₀H₁₀F₃NO₃
Molecular Mass
249.1865096
Exact Mass
249.06127785
Charge
0
InChI
InChI=1S/C10H10F3NO3/c1-2-16-9(15)6-3-4-7(14)8(5-6)17-10(11,12)13/h3-5H,2,14H2,1H3
InChIKey
SRDSPOINRBCMRD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)OC(F)(F)F)N
Isomeric Smiles
C(=O)(c1cc(c(cc1)N)OC(F)(F)F)OCC
Calculated Properties
JChem
Acid pKa
18.901962
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9355679
LogD (pH = 7.4)
2.9357145
Log P
2.9357164
Molar Refractivity
50.6026
Polarizability
19.787735
Polar Surface Area
61.55
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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