Molecule
ID:9582
General Information
Molecular Formula
C₆H₂F₄O₂
Molecular Mass
182.0724928
Exact Mass
181.99909218
Charge
0
InChI
InChI=1S/C6H2F4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
InChIKey
AQSZAISVBFUJQG-UHFFFAOYSA-N
Canonic Smiles
Oc1c(O)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)O)O)F)F)F
Calculated Properties
JChem
Acid pKa
6.551909
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9003639
LogD (pH = 7.4)
1.0573492
Log P
1.9369229
Molar Refractivity
30.8854
Polarizability
11.09026
Polar Surface Area
40.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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