Molecule

ID:83752

General Information
Structure
Molecular Formula
C₁₄H₆Cl₅NOS
Molecular Mass
413.53354
Exact Mass
410.86127322
Charge
0
InChI
InChI=1S/C14H6Cl5NOS/c15-8-3-1-7(2-4-8)9(21)5-6-22-12-10(16)13(18)20-14(19)11(12)17/h1-6H
InChIKey
KVQXSYNQTRCZHV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)/C=C/Sc1c(Cl)c(Cl)nc(c1Cl)Cl
Isomeric Smiles
n1c(c(c(c(c1Cl)Cl)S/C=C/C(=O)c1ccc(cc1)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
14.859392
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.1413813
LogD (pH = 7.4)
6.1413813
Log P
6.1413813
Molar Refractivity
97.8725
Polarizability
37.166332
Polar Surface Area
29.96
Rotatable Bonds
4
Lipinski's Rule of Five
false
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