Molecule

ID:97396

General Information
Structure
Molecular Formula
C₉H₁₀F₃N
Molecular Mass
189.1776096
Exact Mass
189.07653399
Charge
0
InChI
InChI=1S/C9H10F3N/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-6H,13H2,1H3
InChIKey
DPLIMKBGTYIUCB-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccc1C(F)(F)F)N
Isomeric Smiles
NC(c1c(cccc1)C(F)(F)F)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.5914454
LogD (pH = 7.4)
0.3711099
Log P
2.3934379
Molar Refractivity
44.9239
Polarizability
16.594938
Polar Surface Area
26.02
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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