Molecule

ID:98791

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁F₁₉O₃
Molecular Mass
612.2264008
Exact Mass
612.04048039
Charge
0
InChI
InChI=1S/C16H11F19O3/c1-5(2)7(37)38-4-6(36)3-8(17,18)10(20,21)12(24,25)14(28,29)13(26,27)11(22,23)9(19,15(30,31)32)16(33,34)35/h6,36H,1,3-4H2,2H3
InChIKey
WNVNMSONKCMAPU-UHFFFAOYSA-N
Canonic Smiles
OC(CC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C
Isomeric Smiles
FC(C(F)(C(F)(F)C(F)(F)C(C(CC(COC(=O)C(=C)C)O)(F)F)(F)F)F)(F)C(C(F)(F)F)(F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.23213
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
7.246268
LogD (pH = 7.4)
7.246268
Log P
7.246268
Molar Refractivity
79.9001
Polarizability
30.844893
Polar Surface Area
46.53
Rotatable Bonds
14
Lipinski's Rule of Five
false
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
References
Bioactivity
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