Molecule

ID:94208

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂F₃₄O₄
Molecular Mass
952.1731888
Exact Mass
951.94101802
Charge
0
InChI
InChI=1S/C20H2F34O4/c21-5(22,9(29,30)13(37,38)17(45,46)47)7(25,26)11(33,34)15(41,42)19(51,52)57-3(55)1-2-4(56)58-20(53,54)16(43,44)12(35,36)8(27,28)6(23,24)10(31,32)14(39,40)18(48,49)50/h1-2H
InChIKey
OGBKVDKHMNTXID-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/C=C/C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(C(C(C(C(C(C(OC(=O)/C=C/C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
12.731723
LogD (pH = 7.4)
12.731723
Log P
12.731723
Molar Refractivity
102.1916
Polarizability
39.90862
Polar Surface Area
52.6
Rotatable Bonds
20
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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