Molecule

ID:55692

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈Cl₂N₂O₂S
Molecular Mass
325.25452
Exact Mass
324.04660419
Charge
0
InChI
InChI=1S/C11H12N2OS.CH4O.2ClH/c1-14-10-5-3-2-4-8(10)9-7-15-11(6-12)13-9;1-2;;/h2-5,7H,6,12H2,1H3;2H,1H3;2*1H
InChIKey
IJWGBCFDAWTDQP-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1csc(n1)CN.CO.Cl.Cl
Isomeric Smiles
c1(nc(sc1)CN)c1c(OC)cccc1.Cl.Cl.CO
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5849464
LogD (pH = 7.4)
1.1064125
Log P
1.7063779
Molar Refractivity
60.2942
Polarizability
24.947
Polar Surface Area
48.14
Rotatable Bonds
3
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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