Molecule

ID:55121

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆Cl₂N₂S
Molecular Mass
243.19704
Exact Mass
242.04112488
Charge
0
InChI
InChI=1S/C8H14N2S.2ClH/c1-6-7(2)11-8(10-6)4-3-5-9;;/h3-5,9H2,1-2H3;2*1H
InChIKey
NNEKADDWNLOTTJ-UHFFFAOYSA-N
Canonic Smiles
NCCCc1sc(c(n1)C)C.Cl.Cl
Isomeric Smiles
s1c(nc(c1C)C)CCCN.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.8949827
LogD (pH = 7.4)
-1.3619357
Log P
1.1338784
Molar Refractivity
48.169
Polarizability
18.588514
Polar Surface Area
38.91
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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