Molecule

ID:40444

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClF₃N₂O₂
Molecular Mass
322.7106696
Exact Mass
322.06959004
Charge
0
InChI
InChI=1S/C13H14ClF3N2O2/c1-21-12(20)8-2-4-19(5-3-8)11-10(14)6-9(7-18-11)13(15,16)17/h6-8H,2-5H2,1H3
InChIKey
LOCZYNBIWLJAKJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(ncc(cc1Cl)C(F)(F)F)N1CCC(C(=O)OC)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1543424
LogD (pH = 7.4)
3.158914
Log P
3.1589727
Molar Refractivity
72.5727
Polarizability
26.735052
Polar Surface Area
42.43
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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