Molecule

ID:61565

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₆NO
Molecular Mass
245.1218192
Exact Mass
245.02753311
Charge
0
InChI
InChI=1S/C8H5F6NO/c9-7(10,11)5-2-1-4(3-15-5)6(16)8(12,13)14/h1-3,6,16H
InChIKey
HNYGGCHYEXEFKE-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)c1ccc(nc1)C(F)(F)F
Isomeric Smiles
C(C(c1cnc(C(F)(F)F)cc1)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
10.488842
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2667692
LogD (pH = 7.4)
2.266432
Log P
2.2667856
Molar Refractivity
41.439
Polarizability
14.988095
Polar Surface Area
33.12
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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