Molecule

ID:29818

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃N
Molecular Mass
161.1244496
Exact Mass
161.04523386
Charge
0
InChI
InChI=1S/C7H6F3N/c8-7(9,10)4-6-2-1-3-11-5-6/h1-3,5H,4H2
InChIKey
WOHKQAAAYRSYRR-UHFFFAOYSA-N
Canonic Smiles
FC(Cc1cccnc1)(F)F
Isomeric Smiles
c1c(cccn1)CC(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.7777864
LogD (pH = 7.4)
1.9018166
Log P
1.903725
Molar Refractivity
34.3266
Polarizability
12.432186
Polar Surface Area
12.89
Rotatable Bonds
2
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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