Molecule

ID:31975

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClF₃N₂O
Molecular Mass
240.6101296
Exact Mass
240.02772523
Charge
0
InChI
InChI=1S/C8H8ClF3N2O/c1-4-3-6(8(10,11)12)13-14(4)5(2)7(9)15/h3,5H,1-2H3
InChIKey
SCGIOXBFCDCYNG-UHFFFAOYSA-N
Canonic Smiles
CC(n1nc(cc1C)C(F)(F)F)C(=O)Cl
Isomeric Smiles
n1(nc(cc1C)C(F)(F)F)C(C(=O)Cl)C
Calculated Properties
JChem
Acid pKa
18.30605
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4444404
LogD (pH = 7.4)
2.4444432
Log P
2.4444432
Molar Refractivity
60.1498
Polarizability
17.866821
Polar Surface Area
34.89
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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