Molecule
ID:63673
General Information
Molecular Formula
C₉H₉F₆NO₂
Molecular Mass
277.1636792
Exact Mass
277.05374785
Charge
0
InChI
InChI=1S/C9H9F6NO2/c10-8(11,12)6(17)5-1-3-16(4-2-5)7(18)9(13,14)15/h5H,1-4H2
InChIKey
GPCHOXRTOOPBPY-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)C1CCN(CC1)C(=O)C(F)(F)F
Isomeric Smiles
C(F)(C(=O)C1CCN(C(=O)C(F)(F)F)CC1)(F)F
Calculated Properties
JChem
Acid pKa
13.477635
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0844572
LogD (pH = 7.4)
2.084457
Log P
2.0844572
Molar Refractivity
48.2127
Polarizability
17.426619
Polar Surface Area
37.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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