Molecule

ID:4228

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉ClN₆O₃S
Molecular Mass
482.94266
Exact Mass
482.09278718
Charge
0
InChI
InChI=1S/C22H19ClN6O3S/c23-18-1-2-19-16(11-18)12-20(27-19)33(31,32)29-9-7-28(8-10-29)22(30)21-25-13-17(14-26-21)15-3-5-24-6-4-15/h1-6,11-14,27H,7-10H2
InChIKey
NSAQIPHWHHJZTN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N1CCN(CC1)C(=O)c1ncc(cn1)c1ccncc1
Isomeric Smiles
Clc1cc2c([nH]c(c2)S(=O)(=O)N2CCN(CC2)C(=O)c2ncc(cn2)c2ccncc2)cc1
Calculated Properties
JChem
Acid pKa
9.630734
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.8080988
LogD (pH = 7.4)
1.8317314
Log P
1.8342584
Molar Refractivity
123.4502
Polarizability
50.03358
Polar Surface Area
112.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.96
LOG S
-3.82
Solubility (Water)
7.35e-02 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