Molecule

ID:94571

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇F₃O₄
Molecular Mass
260.1660896
Exact Mass
260.02964336
Charge
0
InChI
InChI=1S/C11H7F3O4/c12-11(13,14)10(16)4-7(15)6-1-2-8-9(3-6)18-5-17-8/h1-3H,4-5H2
InChIKey
FDLJUCOQPAGQNY-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)CC(=O)c1ccc2c(c1)OCO2
Isomeric Smiles
O1COc2c1cc(cc2)C(=O)CC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.381683
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.5026474
LogD (pH = 7.4)
2.1983209
Log P
2.5083094
Molar Refractivity
53.1331
Polarizability
19.915792
Polar Surface Area
52.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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