Molecule

ID:100783

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₃O₃
Molecular Mass
234.1718696
Exact Mass
234.05037881
Charge
0
InChI
InChI=1S/C10H9F3O3/c11-10(12,13)16-8-4-1-7(2-5-8)3-6-9(14)15/h1-2,4-5H,3,6H2,(H,14,15)
InChIKey
RRPISZJLUXOOCL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
O=C(CCc1ccc(cc1)OC(F)(F)F)O
Calculated Properties
JChem
Acid pKa
3.859132
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8415658
LogD (pH = 7.4)
0.252449
Log P
3.4866743
Molar Refractivity
45.0369
Polarizability
18.41093
Polar Surface Area
46.53
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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