Molecule

ID:33430

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆Cl₂N₂S
Molecular Mass
243.19704
Exact Mass
242.04112488
Charge
0
InChI
InChI=1S/C8H14N2S.2ClH/c1-5(2)8-10-6(3)7(4-9)11-8;;/h5H,4,9H2,1-3H3;2*1H
InChIKey
INKHXSIRUDYVJK-UHFFFAOYSA-N
Canonic Smiles
NCc1sc(nc1C)C(C)C.Cl.Cl
Isomeric Smiles
n1c(sc(c1C)CN)C(C)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4130882
LogD (pH = 7.4)
0.09016352
Log P
1.3882035
Molar Refractivity
47.7575
Polarizability
18.667582
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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