Molecule

ID:93576

General Information
Structure
MolImage
Molecular Formula
C₁₇H₇F₁₇O₂
Molecular Mass
566.2091344
Exact Mass
566.0174592
Charge
0
InChI
InChI=1S/C17H7F17O2/c18-10(19,9(36)6-8(35)7-4-2-1-3-5-7)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5H,6H2
InChIKey
BMPCOBJGKAQEOM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)CC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O=C(C(C(C(C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
1.5792358
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.678536
LogD (pH = 7.4)
4.606466
Log P
7.789575
Molar Refractivity
80.0422
Polarizability
29.826374
Polar Surface Area
34.14
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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