Molecule

ID:98511

General Information
Structure
Molecular Formula
C₇H₄F₄O₂
Molecular Mass
196.0990728
Exact Mass
196.01474225
Charge
0
InChI
InChI=1S/C7H4F4O2/c8-5-2-1-4(3-6(5)12)13-7(9,10)11/h1-3,12H
InChIKey
MKRRYWGEQVWJCA-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1O)OC(F)(F)F
Isomeric Smiles
Oc1c(ccc(c1)OC(F)(F)F)F
Calculated Properties
JChem
Acid pKa
8.224638
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2426827
LogD (pH = 7.4)
3.183418
Log P
3.243494
Molar Refractivity
31.3256
Polarizability
12.965704
Polar Surface Area
29.46
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
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Molecule Details
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References
Bioactivity
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