Molecule

ID:55353

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄Cl₂N₂S
Molecular Mass
241.18116
Exact Mass
240.02547482
Charge
0
InChI
InChI=1S/C8H12N2S.2ClH/c1-5-7(4-9)11-8(10-5)6-2-3-6;;/h6H,2-4,9H2,1H3;2*1H
InChIKey
VZOYZBDAYQKDPU-UHFFFAOYSA-N
Canonic Smiles
NCc1sc(nc1C)C1CC1.Cl.Cl
Isomeric Smiles
c1(nc(c(s1)CN)C)C1CC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.8734154
LogD (pH = 7.4)
-0.36596665
Log P
0.9244776
Molar Refractivity
45.9553
Polarizability
17.943333
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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