Molecule

ID:93056

General Information
Structure
Molecular Formula
C₁₂H₁₃F₁₃O
Molecular Mass
420.2102616
Exact Mass
420.0758819
Charge
0
InChI
InChI=1S/C12H13F13O/c13-7(14,5-3-1-2-4-6-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,1-6H2
InChIKey
PYOIUKBYPXQLLT-UHFFFAOYSA-N
Canonic Smiles
OCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(F)(C(C(C(F)(C(CCCCCCO)(F)F)F)(F)F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.843943
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.62206
LogD (pH = 7.4)
5.62206
Log P
5.62206
Molar Refractivity
60.4748
Polarizability
22.676966
Polar Surface Area
20.23
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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