Molecule

ID:55588

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂Cl₂N₂S
Molecular Mass
227.15458
Exact Mass
226.00982475
Charge
0
InChI
InChI=1S/C7H10N2S.2ClH/c1-2-6(1)9-4-7-3-8-5-10-7;;/h3,5-6,9H,1-2,4H2;2*1H
InChIKey
VQUGKALEENKTAT-UHFFFAOYSA-N
Canonic Smiles
N(C1CC1)Cc1scnc1.Cl.Cl
Isomeric Smiles
n1csc(c1)CNC1CC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.86627
LogD (pH = 7.4)
-0.14702049
Log P
0.7883914
Molar Refractivity
41.5097
Polarizability
16.268442
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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