Molecule

ID:134100

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉Cl₂N₃O₃S
Molecular Mass
474.44426
Exact Mass
473.13066816
Charge
0
InChI
InChI=1S/C21H27N3O3S.2ClH/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27;;/h3-9,18,23H,10-15H2,1-2H3;2*1H
InChIKey
ZQBNWMFBOSOOLX-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)C.Cl.Cl
Isomeric Smiles
Cc1cccc(n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
8.862118
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1165508
LogD (pH = 7.4)
0.6604792
Log P
1.0086358
Molar Refractivity
110.0947
Polarizability
43.439648
Polar Surface Area
79.37
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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