Molecule
ID:95911
General Information
Molecular Formula
C₂₀H₁₅Cl₂F₃N₄O₃
Molecular Mass
487.2593096
Exact Mass
486.04733038
Charge
0
InChI
InChI=1S/C20H15Cl2F3N4O3/c21-17-18(22)29(11-26-17)9-13-4-1-2-7-15(13)32-10-16(30)27-28-19(31)12-5-3-6-14(8-12)20(23,24)25/h1-8,11H,9-10H2,(H,27,30)(H,28,31)
InChIKey
HEGAOZAZUAXDMR-UHFFFAOYSA-N
Canonic Smiles
O=C(COc1ccccc1Cn1cnc(c1Cl)Cl)NNC(=O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)Cc1c(cccc1)OCC(=O)NNC(=O)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.3379607
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.595084
LogD (pH = 7.4)
3.3226206
Log P
3.6021452
Molar Refractivity
113.0742
Polarizability
41.730034
Polar Surface Area
85.25
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...