Molecule

ID:5577

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂ClN₃O₃S
Molecular Mass
419.92498
Exact Mass
419.10704026
Charge
0
InChI
InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
InChIKey
AUHWQSZMVMMRLM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)COCCNCCNS(=O)(=O)c1cccc2c1ccnc2
Isomeric Smiles
Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Calculated Properties
JChem
Acid pKa
10.046893
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.2688549
LogD (pH = 7.4)
1.4257311
Log P
2.3553398
Molar Refractivity
110.5912
Polarizability
45.090427
Polar Surface Area
80.32
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.09
LOG S
-5.05
Solubility (Water)
3.72e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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