Molecule

ID:55274

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀F₃N
Molecular Mass
189.1776096
Exact Mass
189.07653399
Charge
0
InChI
InChI=1S/C9H10F3N/c1-13-6-7-3-2-4-8(5-7)9(10,11)12/h2-5,13H,6H2,1H3
InChIKey
JFLPPELZYKHKQZ-UHFFFAOYSA-N
Canonic Smiles
CNCc1cccc(c1)C(F)(F)F
Isomeric Smiles
C(c1cc(CNC)ccc1)(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.76361024
LogD (pH = 7.4)
0.33076745
Log P
2.4094431
Molar Refractivity
45.2797
Polarizability
16.595304
Polar Surface Area
12.03
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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