Molecule

ID:98774

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₁₁O₃
Molecular Mass
398.1697952
Exact Mass
398.03760457
Charge
0
InChI
InChI=1S/C11H9F11O3/c1-2-6(24)25-4-5(23)3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h2,5,23H,1,3-4H2
InChIKey
UMWCHHTXFDYJDZ-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)OCC(CC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)O
Isomeric Smiles
O(CC(O)CC(C(F)(F)C(C(F)(F)F)(C(F)(F)F)F)(F)F)C(=O)C=C
Calculated Properties
JChem
Acid pKa
14.232314
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0481462
LogD (pH = 7.4)
4.0481462
Log P
4.0481462
Molar Refractivity
56.871
Polarizability
21.688414
Polar Surface Area
46.53
Rotatable Bonds
10
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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