Molecule

ID:98807

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃F₃₅O
Molecular Mass
900.159932
Exact Mass
899.96250242
Charge
0
InChI
InChI=1S/C18H3F35O/c19-2(20,1-54)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h54H,1H2
InChIKey
FRVXTIVSYJQTRB-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(C(C(C(C(C(C(C(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)(F)F
Isomeric Smiles
OCC(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)C(F)(F)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
Calculated Properties
JChem
Acid pKa
12.621079
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
11.646803
LogD (pH = 7.4)
11.6468
Log P
11.646803
Molar Refractivity
88.3994
Polarizability
35.671455
Polar Surface Area
20.23
Rotatable Bonds
17
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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