Molecule

ID:7597

General Information
Structure
Molecular Formula
C₁₃H₁₀F₆O₃
Molecular Mass
328.2071192
Exact Mass
328.0534135
Charge
0
InChI
InChI=1S/C13H10F6O3/c1-2-22-11(21)6-10(20)7-3-8(12(14,15)16)5-9(4-7)13(17,18)19/h3-5H,2,6H2,1H3
InChIKey
IBRYPSPFMRZTCX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(cc(cc(c1)C(=O)CC(=O)OCC)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.280743
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6815135
LogD (pH = 7.4)
3.6809502
Log P
3.6815207
Molar Refractivity
64.27
Polarizability
23.19646
Polar Surface Area
43.37
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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