Molecule

ID:94589

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₅NO₂
Molecular Mass
241.114876
Exact Mass
241.01621947
Charge
0
InChI
InChI=1S/C8H4F5NO2/c9-3-1-5-6(2-4(3)14)16-8(12,13)7(10,11)15-5/h1-2H,14H2
InChIKey
UELRRGSPDPPNDO-UHFFFAOYSA-N
Canonic Smiles
Fc1cc2OC(F)(F)C(Oc2cc1N)(F)F
Isomeric Smiles
O1c2cc(c(cc2OC(C1(F)F)(F)F)N)F
Calculated Properties
JChem
Acid pKa
19.148125
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4963212
LogD (pH = 7.4)
2.4964304
Log P
2.4964318
Molar Refractivity
43.0624
Polarizability
15.302286
Polar Surface Area
44.48
Rotatable Bonds
0
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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