Molecule

ID:55488

General Information
Structure
Molecular Formula
C₁₂H₂₁Cl₂N₃O₃S
Molecular Mass
358.28444
Exact Mass
357.06806791
Charge
0
InChI
InChI=1S/C12H19N3O3S.2ClH/c16-19(17,15-5-7-18-8-6-15)9-4-14-11-12-2-1-3-13-10-12;;/h1-3,10,14H,4-9,11H2;2*1H
InChIKey
BIVSFJZOIYKXCT-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(N1CCOCC1)CCNCc1cccnc1.Cl.Cl
Isomeric Smiles
S(=O)(=O)(N1CCOCC1)CCNCc1cnccc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.3556027
LogD (pH = 7.4)
-1.6293151
Log P
-1.0118114
Molar Refractivity
72.2387
Polarizability
29.156185
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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