Molecule

ID:60459

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈Cl₂N₆OS
Molecular Mass
473.37822
Exact Mass
472.06398559
Charge
0
InChI
InChI=1S/C21H18Cl2N6OS/c22-14-8-9-18(16(23)10-14)29-19(27-28-21(29)31-12-20(30)26-24)11-25-17-7-3-5-13-4-1-2-6-15(13)17/h1-10,25H,11-12,24H2,(H,26,30)
InChIKey
KARTUAZCJGAPMB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccc(cc1Cl)Cl)CNc1cccc2c1cccc2
Isomeric Smiles
n1(c(nnc1CNc1c2c(ccc1)cccc2)SCC(=O)NN)c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.259165
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.4964063
LogD (pH = 7.4)
3.4990084
Log P
3.4991
Molar Refractivity
139.1865
Polarizability
49.731876
Polar Surface Area
97.86
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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