Molecule

ID:55541

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆Cl₂N₂S
Molecular Mass
291.23984
Exact Mass
290.04112488
Charge
0
InChI
InChI=1S/C12H14N2S.2ClH/c1-10-9-15-12(14-10)8-13-7-11-5-3-2-4-6-11;;/h2-6,9,13H,7-8H2,1H3;2*1H
InChIKey
ZZUSMTWBCSLQJE-UHFFFAOYSA-N
Canonic Smiles
Cc1csc(n1)CNCc1ccccc1.Cl.Cl
Isomeric Smiles
n1c(scc1C)CNCc1ccccc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.15258372
LogD (pH = 7.4)
1.7736645
Log P
2.1193972
Molar Refractivity
63.0455
Polarizability
24.662539
Polar Surface Area
24.92
Rotatable Bonds
4
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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