Molecule

ID:43336

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClF₃N₃O₂
Molecular Mass
323.6987296
Exact Mass
323.06483901
Charge
0
InChI
InChI=1S/C12H13ClF3N3O2/c1-21-11(20)8-7(12(14,15)16)6-18-10(9(8)13)19-4-2-17-3-5-19/h6,17H,2-5H2,1H3
InChIKey
TUYRDRBMLUUBHE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(Cl)c(ncc1C(F)(F)F)N1CCNCC1
Isomeric Smiles
c1(c(C(F)(F)F)cnc(c1Cl)N1CCNCC1)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.52046263
LogD (pH = 7.4)
1.0762844
Log P
2.4075165
Molar Refractivity
72.2024
Polarizability
26.454632
Polar Surface Area
54.46
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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