Molecule

ID:22060

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClF₃N₂O₂
Molecular Mass
308.6840896
Exact Mass
308.05393997
Charge
0
InChI
InChI=1S/C12H12ClF3N2O2/c13-9-4-8(12(14,15)16)5-17-10(9)18-3-1-2-7(6-18)11(19)20/h4-5,7H,1-3,6H2,(H,19,20)
InChIKey
FMUGSQNBMMNPKK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)N1CCCC(C1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.909389
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3360984
LogD (pH = 7.4)
-0.14860196
Log P
2.5488946
Molar Refractivity
67.6496
Polarizability
24.718712
Polar Surface Area
53.43
Rotatable Bonds
3
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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