Molecule

ID:55220

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Cl₂N₃S
Molecular Mass
230.15852
Exact Mass
229.02072379
Charge
0
InChI
InChI=1S/C6H11N3S.2ClH/c1-9(2)6-8-5(3-7)4-10-6;;/h4H,3,7H2,1-2H3;2*1H
InChIKey
ILMFKOWUROCUNT-UHFFFAOYSA-N
Canonic Smiles
NCc1csc(n1)N(C)C.Cl.Cl
Isomeric Smiles
c1(nc(cs1)CN)N(C)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9846057
LogD (pH = 7.4)
-0.33860293
Log P
0.6315728
Molar Refractivity
43.1195
Polarizability
16.295582
Polar Surface Area
42.15
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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