Molecule

ID:94964

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃F₃₅O₆
Molecular Mass
980.156932
Exact Mass
979.93707552
Charge
0
InChI
InChI=1S/C18H3F35O6/c19-2(1-54,8(26,27)28)55-15(46,47)4(22,10(32,33)34)57-17(50,51)6(24,12(38,39)40)59-18(52,53)7(25,13(41,42)43)58-16(48,49)5(23,11(35,36)37)56-14(44,45)3(20,21)9(29,30)31/h54H,1H2
InChIKey
AUFAGMAKCNOJNR-UHFFFAOYSA-N
Canonic Smiles
OCC(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F
Isomeric Smiles
O(C(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)C(C(OC(C(OC(C(OC(C(F)(F)F)(F)CO)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
12.906801
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
13.070528
LogD (pH = 7.4)
13.070527
Log P
13.070528
Molar Refractivity
102.4559
Polarizability
39.824673
Polar Surface Area
66.38
Rotatable Bonds
22
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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