Molecule

ID:4624

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀ClN₃O₃S₂
Molecular Mass
437.9634
Exact Mass
437.0634612
Charge
0
InChI
InChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)
InChIKey
MZCDQILVXXIMEV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(NC(=O)c2cc(ccc2Cl)S(=O)(=O)N(CC)CC)sc2c1CCC2
Isomeric Smiles
C1c2c(CC1)sc(c2C#N)NC(=O)c1cc(ccc1Cl)S(=O)(=O)N(CC)CC
Calculated Properties
JChem
Acid pKa
7.710024
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.376297
LogD (pH = 7.4)
4.2161894
Log P
4.3788333
Molar Refractivity
112.6514
Polarizability
42.69744
Polar Surface Area
90.27
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.5
LOG S
-4.87
Solubility (Water)
5.87e-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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