Molecule

ID:96284

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₅NO
Molecular Mass
227.131356
Exact Mass
227.03695492
Charge
0
InChI
InChI=1S/C8H6F5NO/c9-3-4(10)6(12)8(14-1-2-15)7(13)5(3)11/h14-15H,1-2H2
InChIKey
IWARAODSCTXESJ-UHFFFAOYSA-N
Canonic Smiles
OCCNc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
N(c1c(c(c(c(c1F)F)F)F)F)CCO
Calculated Properties
JChem
Acid pKa
11.62332
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4694295
LogD (pH = 7.4)
1.469407
Log P
1.4694316
Molar Refractivity
43.6261
Polarizability
14.974975
Polar Surface Area
32.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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