Molecule

ID:55637

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂Cl₂N₂S
Molecular Mass
215.14388
Exact Mass
214.00982475
Charge
0
InChI
InChI=1S/C6H10N2S.2ClH/c1-5(7)4-6-8-2-3-9-6;;/h2-3,5H,4,7H2,1H3;2*1H
InChIKey
VWHQSZHKSKSPIX-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1nccs1)N.Cl.Cl
Isomeric Smiles
c1(nccs1)CC(N)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.5164623
LogD (pH = 7.4)
-1.6884652
Log P
0.48456123
Molar Refractivity
38.185
Polarizability
15.073979
Polar Surface Area
38.91
Rotatable Bonds
2
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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