Molecule

ID:6775

General Information
Structure
Molecular Formula
C₉H₁₁F₅O₂
Molecular Mass
246.174456
Exact Mass
246.06792069
Charge
0
InChI
InChI=1S/C9H11F5O2/c1-7(2,3)5(15)4-6(16)8(10,11)9(12,13)14/h4H2,1-3H3
InChIKey
FTTQCEGWFGHNDU-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(F)(F)F)(F)F)CC(=O)C(C)(C)C
Isomeric Smiles
O=C(CC(=O)C(C(F)(F)F)(F)F)C(C)(C)C
Calculated Properties
JChem
Acid pKa
4.9790444
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3262403
LogD (pH = 7.4)
1.6071627
Log P
3.9606416
Molar Refractivity
45.4706
Polarizability
16.868423
Polar Surface Area
34.14
Rotatable Bonds
5
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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