Molecule
ID:96119
General Information
Molecular Formula
C₂₁H₁₄F₁₃NO₂
Molecular Mass
559.3206016
Exact Mass
559.08169555
Charge
0
InChI
InChI=1S/C21H14F13NO2/c1-37-12-8-6-11(7-9-12)10-35-15(36)13-4-2-3-5-14(13)16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h2-9H,10H2,1H3,(H,35,36)
InChIKey
VPBQGOYEGONVPP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
N(C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.397592
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.9954257
LogD (pH = 7.4)
6.995426
Log P
6.995426
Molar Refractivity
100.4226
Polarizability
36.493065
Polar Surface Area
38.33
Rotatable Bonds
10
Lipinski's Rule of Five
false
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...