Molecule

ID:1105

General Information
Structure
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Molecular Formula
C₄H₃F₇O
Molecular Mass
200.0548424
Exact Mass
200.00721226
Charge
0
InChI
InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2
InChIKey
DFEYYRMXOJXZRJ-UHFFFAOYSA-N
Canonic Smiles
FCOC(C(F)(F)F)C(F)(F)F
Isomeric Smiles
FC(F)(F)C(OCF)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.073239
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2748387
LogD (pH = 7.4)
2.2748387
Log P
2.2748387
Molar Refractivity
23.3038
Polarizability
8.891009
Polar Surface Area
9.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.44
LOG S
-2.13
Solubility (Water)
1.48e+00 g/l
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
No Data Available
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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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