Molecule
ID:12112
General Information
Molecular Formula
C₈H₂F₁₂O₇
Molecular Mass
438.0781184
Exact Mass
437.96089104
Charge
0
InChI
InChI=1S/C8H2F12O7/c9-3(10,1(21)22)25-5(13,14)7(17,18)27-8(19,20)6(15,16)26-4(11,12)2(23)24/h(H,21,22)(H,23,24)
InChIKey
QPFPCCRSQCFOIH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(OC(C(OC(C(OC(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(OC(C(OC(C(OC(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(=O)O)(F)F
Calculated Properties
JChem
Acid pKa
-0.7291822
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-2.3713217
LogD (pH = 7.4)
-2.3747375
Log P
4.684154
Molar Refractivity
50.9597
Polarizability
19.691668
Polar Surface Area
102.29
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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