Molecule

ID:122649

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClF₃N₂O
Molecular Mass
294.7005696
Exact Mass
294.07467542
Charge
0
InChI
InChI=1S/C12H13F3N2O.ClH/c1-7-9(4-5-16)10-6-8(18-12(13,14)15)2-3-11(10)17-7;/h2-3,6,17H,4-5,16H2,1H3;1H
InChIKey
GQCSVEBFYNSYJP-UHFFFAOYSA-N
Canonic Smiles
NCCc1c(C)[nH]c2c1cc(cc2)OC(F)(F)F.Cl
Isomeric Smiles
[nH]1c(c(c2c1ccc(c2)OC(F)(F)F)CCN)C.Cl
Calculated Properties
JChem
Acid pKa
17.373215
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.10916488
LogD (pH = 7.4)
0.8413494
Log P
3.1171103
Molar Refractivity
58.5929
Polarizability
24.119524
Polar Surface Area
51.04
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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