Molecule

ID:95756

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁ClF₆N₄O₂
Molecular Mass
440.7275592
Exact Mass
440.04747261
Charge
0
InChI
InChI=1S/C16H11ClF6N4O2/c1-27-13(17)10(12(25-27)16(21,22)23)6-7-11(28)29-26-14(24)8-2-4-9(5-3-8)15(18,19)20/h2-7H,1H3,(H2,24,26)
InChIKey
JHULUJQILFDOCR-UHFFFAOYSA-N
Canonic Smiles
O=C(/C=C/c1c(Cl)n(nc1C(F)(F)F)C)O/N=C(/c1ccc(cc1)C(F)(F)F)\N
Isomeric Smiles
n1c(c(c(n1C)Cl)/C=C/C(=O)O/N=C(/c1ccc(cc1)C(F)(F)F)\N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.506441
LogD (pH = 7.4)
4.5145493
Log P
4.5146537
Molar Refractivity
103.9326
Polarizability
33.027042
Polar Surface Area
82.5
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
Navigation