Molecule

ID:13658

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₆O
Molecular Mass
230.1071792
Exact Mass
230.01663407
Charge
0
InChI
InChI=1S/C8H4F6O/c9-7(10,11)4-1-2-5(6(15)3-4)8(12,13)14/h1-3,15H
InChIKey
OJOPQGWFLQVKDU-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(ccc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1)O)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.9223046
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.4237504
LogD (pH = 7.4)
3.3122764
Log P
3.4253774
Molar Refractivity
39.9863
Polarizability
13.946748
Polar Surface Area
20.23
Rotatable Bonds
2
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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