Molecule

ID:94742

General Information
Structure
MolImage
Molecular Formula
C₈H₃F₆NO₃
Molecular Mass
275.1047392
Exact Mass
275.00171228
Charge
0
InChI
InChI=1S/C8H3F6NO3/c9-7(10,11)3-1-4(8(12,13)14)6(16)5(2-3)15(17)18/h1-2,16H
InChIKey
VRQKCPBODHTCFI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1O)C(F)(F)F)C(F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(cc(c1O)C(F)(F)F)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
5.186484
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.889904
LogD (pH = 7.4)
1.6048636
Log P
3.3653617
Molar Refractivity
47.311
Polarizability
16.18628
Polar Surface Area
66.05
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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