Molecule

ID:54014

General Information
Structure
Molecular Formula
C₁₂H₁₂ClF₃N₂O₂
Molecular Mass
308.6840896
Exact Mass
308.05393997
Charge
0
InChI
InChI=1S/C12H12ClF3N2O2/c13-9-5-8(12(14,15)16)6-10(17-9)18-3-1-7(2-4-18)11(19)20/h5-7H,1-4H2,(H,19,20)
InChIKey
OTVNMAFWDRWJDZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1nc(Cl)cc(c1)C(F)(F)F
Isomeric Smiles
c1c(nc(cc1C(F)(F)F)N1CCC(CC1)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.683004
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4032042
LogD (pH = 7.4)
-0.08487422
Log P
3.0829892
Molar Refractivity
68.8649
Polarizability
24.75582
Polar Surface Area
53.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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