Molecule

ID:100599

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₃N
Molecular Mass
175.1510296
Exact Mass
175.06088392
Charge
0
InChI
InChI=1S/C8H8F3N/c1-5-4-6(8(9,10)11)2-3-7(5)12/h2-4H,12H2,1H3
InChIKey
PAXQXJDYVORMOO-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1C)C(F)(F)F
Isomeric Smiles
Nc1c(cc(cc1)C(F)(F)F)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5312653
LogD (pH = 7.4)
2.535535
Log P
2.5355897
Molar Refractivity
41.7733
Polarizability
14.383403
Polar Surface Area
26.02
Rotatable Bonds
1
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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