Molecule

ID:6587

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₇O₂
Molecular Mass
316.1716024
Exact Mass
316.033427
Charge
0
InChI
InChI=1S/C12H7F7O2/c13-10(14,11(15,16)12(17,18)19)9(21)6-8(20)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
HNYZQPXURIQQJV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
c1cccc(c1)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
1.5773203
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1750263
LogD (pH = 7.4)
1.1032476
Log P
4.286361
Molar Refractivity
56.7022
Polarizability
20.65995
Polar Surface Area
34.14
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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