Molecule

ID:55626

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄Cl₂N₂S
Molecular Mass
241.18116
Exact Mass
240.02547482
Charge
0
InChI
InChI=1S/C8H12N2S.2ClH/c1-6-4-10-8(11-6)5-9-7-2-3-7;;/h4,7,9H,2-3,5H2,1H3;2*1H
InChIKey
LMGMBVKLBDSCJS-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(s1)CNC1CC1.Cl.Cl
Isomeric Smiles
n1c(sc(c1)C)CNC1CC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7793942
LogD (pH = 7.4)
0.9067085
Log P
1.3749793
Molar Refractivity
46.1089
Polarizability
18.027811
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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