Molecule

ID:4709

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂ClN₃O₃S
Molecular Mass
395.90358
Exact Mass
395.10704026
Charge
0
InChI
InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)
InChIKey
JNWQLOFSMUGRNY-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)Cc1cccc(n1)NS(=O)(=O)c1cccc(c1C)Cl)CC
Isomeric Smiles
Clc1cccc(c1C)S(=O)(=O)Nc1nc(ccc1)CC(=O)N(CC)CC
Calculated Properties
JChem
Acid pKa
6.802849
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.313955
LogD (pH = 7.4)
2.7993283
Log P
3.3327863
Molar Refractivity
102.9412
Polarizability
40.221012
Polar Surface Area
79.37
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.23
LOG S
-3.68
Solubility (Water)
8.37e-02 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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