Molecule

ID:124594

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂Cl₂N₄OS₂
Molecular Mass
315.24308
Exact Mass
313.98295838
Charge
0
InChI
InChI=1S/C8H10N4OS2.2ClH/c9-1-2-14-4-6-3-7(13)12-8(11-6)15-5-10-12;;/h3,5H,1-2,4,9H2;2*1H
InChIKey
ALJGFXWNVDBGHI-UHFFFAOYSA-N
Canonic Smiles
NCCSCc1cc(=O)n2c(n1)scn2.Cl.Cl
Isomeric Smiles
n12c(nc(cc1=O)CSCCN)scn2.Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.7007563
LogD (pH = 7.4)
-1.9299033
Log P
0.30420145
Molar Refractivity
64.4018
Polarizability
24.158812
Polar Surface Area
71.05
Rotatable Bonds
4
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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