Molecule

ID:59698

General Information
Structure
Molecular Formula
C₁₃H₉F₃O₅
Molecular Mass
302.2027696
Exact Mass
302.04020805
Charge
0
InChI
InChI=1S/C13H9F3O5/c14-13(15,16)21-9-3-1-8(2-4-9)19-7-10-5-6-11(20-10)12(17)18/h1-6H,7H2,(H,17,18)
InChIKey
ZYSHLIUHCYQCIP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)COc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1(oc(cc1)COc1ccc(OC(F)(F)F)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1123633
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2498289
LogD (pH = 7.4)
0.14935821
Log P
3.60899
Molar Refractivity
59.7287
Polarizability
23.790464
Polar Surface Area
68.9
Rotatable Bonds
6
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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