Molecule

ID:42812

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClF₃N₂
Molecular Mass
236.6214296
Exact Mass
236.03281061
Charge
0
InChI
InChI=1S/C9H8ClF3N2/c10-7-3-5(9(11,12)13)4-14-8(7)15-6-1-2-6/h3-4,6H,1-2H2,(H,14,15)
InChIKey
TZSCHGJUVRRQMA-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1NC1CC1)C(F)(F)F
Isomeric Smiles
C(c1cc(c(nc1)NC1CC1)Cl)(F)(F)F
Calculated Properties
JChem
Acid pKa
18.413675
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.763683
LogD (pH = 7.4)
2.770183
Log P
2.7702668
Molar Refractivity
52.3981
Polarizability
18.579872
Polar Surface Area
24.92
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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