Molecule

ID:55636

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂Cl₂N₂OS
Molecular Mass
267.17538
Exact Mass
266.00473937
Charge
0
InChI
InChI=1S/C9H10N2OS.2ClH/c1-2-8(12-4-1)6-10-7-9-11-3-5-13-9;;/h1-5,10H,6-7H2;2*1H
InChIKey
ITYBZKOKWBLNNH-UHFFFAOYSA-N
Canonic Smiles
c1coc(c1)CNCc1nccs1.Cl.Cl
Isomeric Smiles
n1c(scc1)CNCc1occc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.2733429
LogD (pH = 7.4)
1.0219177
Log P
1.0482737
Molar Refractivity
50.8449
Polarizability
19.784414
Polar Surface Area
38.06
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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