Molecule

ID:9547

General Information
Structure
Molecular Formula
C₈H₄F₆O
Molecular Mass
230.1071792
Exact Mass
230.01663407
Charge
0
InChI
InChI=1S/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
InChIKey
ODSXJQYJADZFJX-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.660552
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.4250796
LogD (pH = 7.4)
3.4023309
Log P
3.4253774
Molar Refractivity
39.9863
Polarizability
13.946147
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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