Molecule

ID:5434

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₇ClN₄O₄S
Molecular Mass
480.92348
Exact Mass
480.06590372
Charge
0
InChI
InChI=1S/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)
InChIKey
MIJGLXFQYBTIFY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nc1)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(cc1)n1ccccc1=O
Isomeric Smiles
c1cc(c(cc1)NC(=O)c1ccc(cc1)n1c(=O)cccc1)S(=O)(=O)Nc1ccc(cn1)Cl
Calculated Properties
JChem
Acid pKa
6.220633
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.3925357
LogD (pH = 7.4)
2.685879
Log P
3.4588764
Molar Refractivity
128.0467
Polarizability
48.011925
Polar Surface Area
108.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.58
LOG S
-5.14
Solubility (Water)
3.49e-03 g/l
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
References
Bioactivity
Navigation