Molecule

ID:7704

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₁₆O
Molecular Mass
432.1019112
Exact Mass
432.00066627
Charge
0
InChI
InChI=1S/C9H4F16O/c10-2(11)4(14,15)6(18,19)8(22,23)9(24,25)7(20,21)5(16,17)3(12,13)1-26/h2,26H,1H2
InChIKey
MSXVQELLSMPBFD-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(CO)(C(C(C(C(C(C(C(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)
4.8522577
LogD (pH = 7.4)
4.852255
Log P
4.8522577
Molar Refractivity
45.4977
Polarizability
18.23207
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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