Molecule

ID:20187

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClF₃NO₂
Molecular Mass
297.7012096
Exact Mass
297.07434107
Charge
0
InChI
InChI=1S/C12H14F3NO2.ClH/c13-12(14,15)10-6-8(16)3-4-11(10)18-7-9-2-1-5-17-9;/h3-4,6,9H,1-2,5,7,16H2;1H
InChIKey
AQLMXYWBHGADSZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(F)(F)F)OCC1CCCO1.Cl
Isomeric Smiles
c1(C(F)(F)F)c(OCC2OCCC2)ccc(c1)N.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2656837
LogD (pH = 7.4)
2.2828627
Log P
2.283086
Molar Refractivity
61.45
Polarizability
22.506454
Polar Surface Area
44.48
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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