Molecule

ID:55489

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁Cl₂N₃O₃S
Molecular Mass
358.28444
Exact Mass
357.06806791
Charge
0
InChI
InChI=1S/C12H19N3O3S.2ClH/c16-19(17,15-6-8-18-9-7-15)10-5-13-11-12-3-1-2-4-14-12;;/h1-4,13H,5-11H2;2*1H
InChIKey
NDLCJNXQSRNKKB-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(N1CCOCC1)CCNCc1ccccn1.Cl.Cl
Isomeric Smiles
S(=O)(=O)(N1CCOCC1)CCNCc1ncccc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.5610812
LogD (pH = 7.4)
-1.1174477
Log P
-0.93033946
Molar Refractivity
71.7165
Polarizability
29.15699
Polar Surface Area
71.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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