Molecule
ID:81735
General Information
Molecular Formula
C₂₀H₁₅Cl₂NO₄S
Molecular Mass
436.3084
Exact Mass
435.00988433
Charge
0
InChI
InChI=1S/C20H15Cl2NO4S/c1-26-20(25)18-17(7-8-28-18)27-16-6-5-14(22)10-15(16)23-19(24)13-4-2-3-12(9-13)11-21/h2-10H,11H2,1H3,(H,23,24)
InChIKey
VETPEOWHBJNQLN-UHFFFAOYSA-N
Canonic Smiles
ClCc1cccc(c1)C(=O)Nc1cc(Cl)ccc1Oc1ccsc1C(=O)OC
Isomeric Smiles
N(c1c(ccc(c1)Cl)Oc1c(C(=O)OC)scc1)C(=O)c1cccc(c1)CCl
Calculated Properties
JChem
Acid pKa
9.689537
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.673036
LogD (pH = 7.4)
5.67095
Log P
5.673063
Molar Refractivity
111.4192
Polarizability
41.970764
Polar Surface Area
64.63
Rotatable Bonds
7
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...