Molecule

ID:50049

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClF₃N₂O
Molecular Mass
294.7005696
Exact Mass
294.07467542
Charge
0
InChI
InChI=1S/C12H14ClF3N2O/c13-10-5-9(12(14,15)16)7-18-11(10)17-6-8-1-3-19-4-2-8/h5,7-8H,1-4,6H2,(H,17,18)
InChIKey
ZPUFULGLOWCQSK-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1NCC1CCOCC1)C(F)(F)F
Isomeric Smiles
C(c1cc(c(nc1)NCC1CCOCC1)Cl)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.098412
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7194355
LogD (pH = 7.4)
2.7263994
Log P
2.726489
Molar Refractivity
68.4804
Polarizability
24.74625
Polar Surface Area
34.15
Rotatable Bonds
4
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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