Molecule

ID:97298

General Information
Structure
MolImage
Molecular Formula
C₇CsF₁₃O₂
Molecular Mass
495.9583916
Exact Mass
495.8745221
Charge
0
InChI
InChI=1S/C7HF13O2.Cs/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h(H,21,22);/q;+1/p-1
InChIKey
HWGNHDXQPMGZNI-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[Cs+]
Isomeric Smiles
[O-]C(=O)C(F)(F)C(C(C(F)(F)C(C(F)(F)F)(F)F)(F)F)(F)F.[Cs+]
Calculated Properties
JChem
Acid pKa
-2.2892892
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8827528
LogD (pH = 7.4)
0.8827292
Log P
4.4121966
Molar Refractivity
47.831
Polarizability
14.679298
Polar Surface Area
40.13
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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