Molecule

ID:98862

General Information
Structure
MolImage
Molecular Formula
C₁₀H₄F₁₂O₄
Molecular Mass
416.1171984
Exact Mass
415.99179725
Charge
0
InChI
InChI=1S/C10H4F12O4/c11-7(12,13)5(8(14,15)16)25-3(23)1-2-4(24)26-6(9(17,18)19)10(20,21)22/h1-2,5-6H
InChIKey
KOFHHTAACWXRFQ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C(F)(F)F)C(F)(F)F)/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F
Isomeric Smiles
O(C(=O)/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.716276
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.6574597
LogD (pH = 7.4)
4.6574597
Log P
4.6574597
Molar Refractivity
55.286
Polarizability
20.520672
Polar Surface Area
52.6
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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