Molecule

ID:97331

General Information
Structure
Molecular Formula
C₉H₅F₄N
Molecular Mass
203.1363128
Exact Mass
203.03581205
Charge
0
InChI
InChI=1S/C9H5F4N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2
InChIKey
YTIAVOXEDRIPNR-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1C(F)(F)F)F
Isomeric Smiles
N#CCc1c(cc(cc1)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.778878
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6894934
LogD (pH = 7.4)
2.6894915
Log P
2.6894934
Molar Refractivity
42.535
Polarizability
14.910436
Polar Surface Area
23.79
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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