Molecule

ID:97884

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁F₆NO₂
Molecular Mass
279.1795592
Exact Mass
279.06939792
Charge
0
InChI
InChI=1S/C9H11F6NO2/c10-8(11,12)6(17)5-1-3-16(4-2-5)7(18)9(13,14)15/h5-6,17H,1-4H2
InChIKey
VVTHHNPEUWVVKV-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)C1CCN(CC1)C(=O)C(F)(F)F
Isomeric Smiles
N1(CCC(CC1)C(O)C(F)(F)F)C(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.259344
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3429153
LogD (pH = 7.4)
1.3428562
Log P
1.3429161
Molar Refractivity
48.9321
Polarizability
17.922592
Polar Surface Area
40.54
Rotatable Bonds
3
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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