Molecule
ID:12113
General Information
Molecular Formula
C₈H₆F₁₂O₅
Molecular Mass
410.1110784
Exact Mass
410.00236193
Charge
0
InChI
InChI=1S/C8H6F12O5/c9-3(10,1-21)23-5(13,14)7(17,18)25-8(19,20)6(15,16)24-4(11,12)2-22/h21-22H,1-2H2
InChIKey
BFMDZOWJRVLYPB-UHFFFAOYSA-N
Canonic Smiles
OCC(OC(C(OC(C(OC(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(OC(C(OC(C(OC(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(CO)(F)F
Calculated Properties
JChem
Acid pKa
11.623569
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.7392263
LogD (pH = 7.4)
3.7392006
Log P
3.7392266
Molar Refractivity
51.0747
Polarizability
19.290892
Polar Surface Area
68.15
Rotatable Bonds
10
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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