Molecule
ID:95973
General Information
Molecular Formula
C₁₂H₁₂Cl₃F₃NO₅P
Molecular Mass
444.5553506
Exact Mass
442.94707682
Charge
0
InChI
InChI=1S/C12H12Cl3F3NO5P/c1-22-25(21,23-2)9(11(13,14)15)24-10(20)19-8-5-3-4-7(6-8)12(16,17)18/h3-6,9H,1-2H3,(H,19,20)
InChIKey
CDMXYWJALODUKY-UHFFFAOYSA-N
Canonic Smiles
COP(=O)(C(C(Cl)(Cl)Cl)OC(=O)Nc1cccc(c1)C(F)(F)F)OC
Isomeric Smiles
P(=O)(C(C(Cl)(Cl)Cl)OC(=O)Nc1cc(ccc1)C(F)(F)F)(OC)OC
Calculated Properties
JChem
Acid pKa
12.868344
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.4406757
LogD (pH = 7.4)
4.4406743
Log P
4.4406757
Molar Refractivity
87.8488
Polarizability
33.484524
Polar Surface Area
73.86
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...