Molecule

ID:9580

General Information
Structure
Molecular Formula
C₆H₂F₄O₂
Molecular Mass
182.0724928
Exact Mass
181.99909218
Charge
0
InChI
InChI=1S/C6H2F4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
InChIKey
ZSDAMBJDFDRLSS-UHFFFAOYSA-N
Canonic Smiles
Oc1c(F)c(F)c(c(c1F)F)O
Isomeric Smiles
c1(c(c(c(c(c1F)O)F)F)O)F
Calculated Properties
JChem
Acid pKa
6.17979
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8551408
LogD (pH = 7.4)
0.6592519
Log P
1.9369229
Molar Refractivity
30.8854
Polarizability
11.091209
Polar Surface Area
40.46
Rotatable Bonds
0
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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