Molecule

ID:55632

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂Cl₂N₂S
Molecular Mass
215.14388
Exact Mass
214.00982475
Charge
0
InChI
InChI=1S/C6H10N2S.2ClH/c1-2-7-5-6-8-3-4-9-6;;/h3-4,7H,2,5H2,1H3;2*1H
InChIKey
PIEYPVBQMOSBFS-UHFFFAOYSA-N
Canonic Smiles
CCNCc1nccs1.Cl.Cl
Isomeric Smiles
n1c(scc1)CNCC.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7089138
LogD (pH = 7.4)
0.013978316
Log P
0.6203618
Molar Refractivity
38.59
Polarizability
15.154232
Polar Surface Area
24.92
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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