Molecule

ID:8112

General Information
Structure
MolImage
Molecular Formula
C₉H₃F₁₇O
Molecular Mass
450.0923744
Exact Mass
449.99124446
Charge
0
InChI
InChI=1S/C9H3F17O/c10-2(11,1-27)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h27H,1H2
InChIKey
OZJOKWZATUYTID-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F
Isomeric Smiles
C(CO)(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F
Calculated Properties
JChem
Acid pKa
12.704208
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.7379155
LogD (pH = 7.4)
4.737913
Log P
4.7379155
Molar Refractivity
48.1472
Polarizability
18.423239
Polar Surface Area
20.23
Rotatable Bonds
8
Lipinski's Rule of Five
true
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
References
Bioactivity
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